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CAS No. : | 2900-27-8 | MDL No. : | MFCD00065588 |
Formula : | C13H17NO4 | Boiling Point : | 407.2°C at 760 mmHg |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 251.28 g/mol | Pubchem ID : | 11010409 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 66.54 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 2.22 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.65 |
Solubility : | 0.566 mg/ml ; 0.00225 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.44 |
Solubility : | 0.0906 mg/ml ; 0.00036 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.78 |
Solubility : | 0.421 mg/ml ; 0.00167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With sodium hydroxide In 1,4-dioxane at 0 - 20℃; for 2h; | |
95% | With potassium carbonate In tetrahydrofuran; water at 20℃; for 18h; | 2 Example 2 Preparation of N- -phenylglycinePhenylglycine Example 2 Preparation of N- -phenylglycinePhenylglycine (5.1 g, 33.76 mmol) is suspended in a 1 : 1 mixture of water and THF (50 ml) at room temperature and potassium carbonate (K2CO3, 1 1.66 g, 84,4 mmol) and Boc anhydride (7.36 g, 84.4 mmol) are added. The suspension is stirred at room temperature for 18 hours, controlling by LC-MS. The solids are removed by filtration and THF is evaporated under reduced pressvire. The remaining aqueous phase is acidified with a 2N HC1 aqueous solution and extracted two times with dichloromethane (40 ml each time). The organic phases are combined and dried on sodium sulphate. The suspension is filtered and the solvent is evaporated under reduced pressure. Petroleum ether is added during the evaporation to facilitate the precipitation. A white solid is obtained, which is filtered and dried to give 8.02 g of the title product (31.91 mmol; yield 95%). MS (ESI+): 252.2 ( +H4"), 525.3 (2M+Na) 1HNMR (400 MHz, DMSO): 12.75 (s, 1H, -OH), 7.55 (d, 1Η, -NH-Boc, J=8.4 Hz) 7.41-7.33 (m, 5H, Ph), 5.11 (d, 1H, Ha, J - 8.4 Hz), 1.39 (s, 9H, 3x -CH3). |
94% | With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 21h; |
90% | With sodium hydroxide In 1,4-dioxane for 14h; | |
90% | With potassium carbonate In methanol; water at 10 - 20℃; | 2.1 (1) A mixture of (S)-2-amino-2-phenylacetic acid (100 g, 0.66 mol), potassium carbonate (109 g, 0.79 mol) was dissolved in water (1.0 L) and methanol (0.25 L), cooling to T <10 deg. C, di-tert-butyl dicarbonate (144 g, 0.66 mol) was added dropwise, room temperature reaction overnight, pH 4 to 5 with 1 N HCl, extraction with ethyl acetate (0.5 L * 3), saturated brine (0.5 L * 1) was washed, concentrated to give 150 g of a white solid, yield 90%. |
89% | With sodium hydroxide In 1,4-dioxane | |
88.7% | Stage #1: (S)-2-phenylglycine With sodium hydroxide In 1,4-dioxane; water at 2.5℃; for 0.166667h; Stage #2: di-<i>tert</i>-butyl dicarbonate In 1,4-dioxane; water at 20℃; for 6h; | 1-2 Example 1 In a 250ml four-neck flask, dissolve 4.53g (30mmol) of L-phenylglycine in 60ml of dioxane and 30ml of water, cool to 2.5±2.5, add 30ml of 1N NaOH solution, stir for 10 minutes and add 7.2g of BOC anhydride (33mmol), warm up to room temperature, and continue to stir for 6 hours. After the reaction is over, add 13% potassium hydrogen sulfate dilute solution to adjust the pH of the reaction solution to 2.0, add 50ml ethyl acetate, separate the layers, extract the aqueous phase with 30ml×2 ethyl acetate, combine the organic phases, wash with 50ml purified water, and anhydrous sulfuric acid Sodium is dry. Filter and evaporate the solvent under reduced pressure to dryness to obtain a colorless transparent viscous oil.Weigh, add 0.5% by weight of N-Boc-L-phenylglycine seed crystals (HPLC purity 99.3%) to this oil, let stand at room temperature for 24 hours, the oil is completely solidified and turned into a white solid, add 10 times the volume /Weight ether, beaten at room temperature for 2 hours, and filter. The product was obtained by drying under reduced pressure at 60°C for 15 hours. (Yield 88.7%, HPLC purity 99.1%). |
87% | With sodium hydroxide In 1,4-dioxane; water at 20℃; Cooling with ice; | |
86% | With triethylamine In methanol; water at 25℃; for 8h; | |
86% | With triethylamine In methanol; water at 20℃; for 8h; | |
86% | With triethylamine In methanol; water at 20℃; for 8h; | 1 Synthesis of: Compound (6) (S) -2 - ((t - t-butyl carbonyl) amino) -2-phenylacetic acid The L- phenylglycine (15.1g, 100mmol) placed in a reaction flask was added 200mL of methanol: water (3: 1), room temperatureStirring to dissolve, was added Et3N (15.1mL, 150mmol), the (Boc) 2O (32.7g, 150mmol) was added dropwise to the reaction mixture, followed by stirring at room temperature for 8 hours, the solvent is removed by rotary evaporation, dissolved in 100mL of citric acid, with acetic acid ethyl ester (3 × 50mL) and extracted with anhydrous sodium sulfate, crude did spin with hexane to give product 6 (21.8g, 86% yield). |
82% | With sodium hydroxide In <i>tert</i>-butyl alcohol at 20℃; for 1h; | 24.1 Step 1: (S)-2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid To a solution of (S)-2-amino-2-phenylacetic acid (3.0 g, 19.8 mmol) in 1 M sodium hydroxide solution (28 mL) was added a solution of di-tert-butyl dicarbonate (4.75 g, 21.78 mmol) in tert-butyl alcohol (16 mL). The resulting suspension was stirred at roomtemperature for 1 h. The volatile solvent was removed under reduced pressure and the pH of the remaining solution was adjusted with citric acid to 3. The solid was filtered and dried to give (S)-2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid (4.1 g, 16.3 mmol, 82 % yield). LCMS (2.5 min formic acid): Rt = 1.48 min, [M+H]+= 273.9. |
60% | With triethylamine In methanol; water for 6h; | |
With sodium hydroxide In 1,4-dioxane for 18h; Ambient temperature; | ||
With sodium hydroxide In <i>tert</i>-butyl alcohol | ||
With sodium hydroxide In tetrahydrofuran; water at 20℃; | ||
With sodium hydroxide In 1,4-dioxane at 20℃; | ||
With sodium hydrogencarbonate In tetrahydrofuran at 23℃; for 12h; | ||
With sodium hydroxide In tetrahydrofuran at 20℃; for 18h; | ||
Stage #1: (S)-2-phenylglycine With potassium carbonate In water at 100℃; for 2h; Stage #2: di-<i>tert</i>-butyl dicarbonate In 1,4-dioxane at 20℃; for 24h; Further stages.; | ||
With tert-butylimino-tris(dimethylamino)phosphorane In acetonitrile at 20℃; for 16h; | ||
With triethylamine In tetrahydrofuran; water at 20℃; | ||
With triethylamine In N,N-dimethyl-formamide | General Procedure: Compounds 1-15 were synthesized by standard solution phase peptide synthesis by which sequential elongation and coupling of an amine to a carboxylic acid was performed in DMF with benzotriazol-1-yl-oxytris-(dimethylamino)phosphonium hexafluorophosphate (BOP) or N,N'-carbonyldiimidazole (CDI) as coupling reagent and Et3N as base. Although BOP was favored over CDI for coupling to the P'1 residue, CDI showed higher coupling reactivity with bulky amines. Peptide coupling to the P1 residue was accomplished using 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC) and 1-hydroxybenzotriazole (HOBt) as additive, without a base, to avoid reported side-reactions. Attachment of a Boc protection group to an amino group was achieved with Boc2O and Et3N in DMF, while the removal of the Boc protection group was achieved with 4 N HCl in dioxane. The hydroxyl group in compounds 2 and 9 was acetyl protected with acetic anhydride in pyridine, and eventually removed by a 50% v/v mixture of 4 N NaOH(aq) and MeOH. The N-terminal cap was appended in DMF and Et3N as base by a reaction with methyl chloroformate for compounds 2 and 3, or with benzylbromide for compound 13. The nucleophilic substitution reactions in compounds 11, 12, 14 and 15 was performed with methyl iodide or ethyl iodide, respectively, to afford a mixture of mono- and disubstituted products. After preparative HPLC purification, all target compounds (1-15) were >95% pure by analytical HPLC. The identities of the compounds were confirmed by TOF MS and ESI-Q MS. | |
With sodium hydroxide In methanol | ||
Stage #1: (S)-2-phenylglycine With sodium hydroxide In 1,4-dioxane; water for 0.0833333h; Cooling with ice; Stage #2: di-<i>tert</i>-butyl dicarbonate With sodium hydrogencarbonate In 1,4-dioxane; water at 20℃; for 18h; | ||
With triethylamine In methanol; water | ||
With sodium hydroxide In tetrahydrofuran; water at 20℃; for 4h; | General Procedure for the Synthesis of Compounds 6a-d General procedure: Amino acid derivative (5 mmol) was dissolved in a mixture of tetrahydrofuran (50 mL) and water (20 mL). A 1 N NaOH (6 mL) was added followed by the addition of 1.1 g di-tert-butyl dicarbonate (5mmol) dropwise at room temperature. After stirring for 4 h, the tetrahydrofuran was evaporated under vacuum from the reaction mixture. To the residue was added ethyl acetate (50 mL) and 5% citric acid (30 mL). The organic layer was separated, washed with water (20 mL × 3), dried with anhydrous MgSO4 and rotary evaporated to dryness. The crude residue was used the next reaction without purification. A mixture of the above N-Boc protected amino acids (2.2 mmol), compound 4 (0.98 g, 2 mmol), 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (0.42 g,2.2 mmol), 1-hydroxybenzotriazole (0.30 g, 2.2 mmol), triethylamine (0.30 g, 3.0 mmol) and dichloromethane (50 mL) was stirred at room temperature for 36 h. The mixture was washed with saturated aqueous NaHCO3 and water then, evaporated under vacuum and the residue was treated with a mixture of trifluoroacetic acid (TFA, 10 mL) and dichloromethane (10 mL) at room temperature for 30 min. The reaction mixture was quenched with 25% aqueous NaHCO3 (30 mL) and washed with water, dried with anhydrous Na2SO4 overnight and rotary evaporated to dryness. The crude residue thus obtained was purified by silica gel column chromatography (petroleum ether-ethyl acetate 1:2 v/v) to afford the desired compounds. | |
With sodium hydroxide In tetrahydrofuran at 0 - 20℃; for 3h; | 1 Step 1: (S)-2-((terf-butoxycarbonyl)amino)-2-phenylacetic acid At 0°C, to a solution of (S)-2-amino-2-phenylacetic acid (3.0 g, 19.9 mmol) in THF (20 mL) were added 10% NaOH solution (20 mL, 50 mmol) and Boc20 (4.8 g, 22 mmol) and the contents were stirred at ambient temperature. After 3 hr, the reaction mixture was cooled to 0°C and was acidified carefully with 50% citric acid solution (10 mL) until the pH of the solution is 4. The organic contents were extracted with EtOAc (3x25 mL) and the combined organic extracts were washed with brine (1x20 mL), dried over Na2S04, concentrated to afford (S)-2- ((tert-butoxycarbonyl)amino)-2-phenylacetic acid. The residue thus obtained was taken directly for step 2 without further purification. MS ESI calc'd. for Ci3Hi8N04 [M+l]+ 252, found 252.2. | |
With sodium hydroxide In 1,4-dioxane; water at 0 - 20℃; for 1h; | ||
With sodium hydroxide | ||
With sodium hydroxide In water; <i>tert</i>-butyl alcohol | ||
Stage #1: (S)-2-phenylglycine With sodium hydroxide In water; <i>tert</i>-butyl alcohol at 20℃; for 0.25h; Stage #2: di-<i>tert</i>-butyl dicarbonate In water; <i>tert</i>-butyl alcohol | ||
With sodium hydrogencarbonate; sodium hydroxide In 1,4-dioxane; water at 25℃; Cooling with ice; | ||
With triethylamine In methanol at 20℃; for 16h; | ||
With sodium hydroxide In water; <i>tert</i>-butyl alcohol at 20℃; for 1h; | Step 1: (S)-2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid (115a). A solution of (S)-2-amino-2-phenylacetic acid 114a (1.0 g, 6.6 mmol) in NaOH (1 M aqueous solution, 1.4 mL) was treated with a solution of Boc2O (1.68 mL, 7.34 mmol) in tBuOH (1.4 mL). The resulting suspension was stirred at rt for 1 h. After completion, the solvent was removed under reduced pressure and the pH of the remaining solution was adjusted to 3 with 4 M aq. HCl solution. The resulting suspension was diluted with CHCl3 (2 mL), the layers were separated, and the aqueous solution was extracted with CHCl3 (2 × 1 mL). The combined organic solution was dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product (1.56 g, 93%, white powder) was used in the next step without further purification. LCMS (ES+) m/z calculated for C13H17NO4 251.12, found 152 (M+H-Boc)+. | |
With sodium hydroxide In water; <i>tert</i>-butyl alcohol at 20℃; for 1h; | Step 1: (S)-2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid (115a). A solution of (S)-2-amino-2-phenylacetic acid 114a (1.0 g, 6.6 mmol) in NaOH (1 M aqueous solution, 1.4 mL) was treated with a solution of Boc2O (1.68 mL, 7.34 mmol) in tBuOH (1.4 mL). The resulting suspension was stirred at rt for 1 h. After completion, the solvent was removed under reduced pressure and the pH of the remaining solution was adjusted to 3 with 4 M aq. HCl solution. The resulting suspension was diluted with CHCl3 (2 mL), the layers were separated, and the aqueous solution was extracted with CHCl3 (2 × 1 mL). The combined organic solution was dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product (1.56 g, 93%, white powder) was used in the next step without further purification. LCMS (ES+) m/z calculated for C13H17NO4 251.12, found 152 (M+H-Boc)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With 4-methyl-morpholine; 1,3,5-trichloro-2,4,6-triazine; hydroxylamine hydrochloride In dichloromethane at 0 - 20℃; | |
68% | Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With dmap; ethyl 2-(tert-butoxycarbonyloxyimino)-2-cyanoacetate; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 0 - 5℃; for 0.5h; Stage #2: With hydroxylamine hydrochloride In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 2h; | General procedure for the synthesis of hydroxamic acids General procedure: Ethyl 2-(tertbutoxycarbonyloxyimino)-2-cyanoacetate (Boc-Oxyma, I) (1 mmol) wasadded to a stirred solution of carboxylic acid (1 mmol), DIPEA (1 mmol), andDMAP (0.1 mmol) in THF (2 mL) at 0-5 C. Then the reaction mixture wasstirred for 30 min followed by the addition of hydroxylamine hydrochloride inDMF (0.5 mL), DIPEA (1.5 mmol). The progress of the reaction was monitoredby TLC at room temperature. After completion of the reaction, the reactionmixture was concentrated using rotary evaporator and then diluted with15 mL of ethyl acetate and washed with 5% HCl (2 10 mL), 5% NaHCO3(2 10 mL), saturated NaCl solution (2 10 mL), and dried over anhydrousNa2SO4 and the evaporation of the solvent gave a residue that was purified onsilica gel column chromatography using hexane and ethyl acetate. |
61% | With hydroxylamine potassium salt In methanol for 2h; |
10% | With 4-methyl-morpholine; 1,3,5-trichloro-2,4,6-triazine; hydroxylamine hydrochloride In dichloromethane at 20℃; for 14h; | |
Multi-step reaction with 2 steps 1: 3,3-dichloro-1,2-diphenylcyclopropene; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / -10 - 20 °C 2: hydroxylamine hydrochloride; potassium hydroxide / methanol; dichloromethane / 0.75 h / -10 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid; N,0-dimethylhydroxylamine In toluene at 0℃; for 0.166667h; Stage #2: With phosphorus trichloride In toluene at 20 - 60℃; for 0.5h; | N-Methoxy-N-methylbenzamide (3a);38,39 Typical Procedure General procedure: A solution of NHMe(OMe) (0.360 g, 6.0 mmol) and benzoic acid (0.244 g, 2.0 mmol) was stirred in dry toluene (10 mL) at 0 °C for 10 min. A solution of PCl3 (0.137 g, 1.0 mmol) in dry toluene (2 mL) was then added dropwise to the mixture. The mixture was warmed to r.t. slowly and then stirred at 60 °C for 0.5 h. When the reaction was complete (TLC monitoring), the mixture was cooled to r.t. The mixture was then quenched with sat. NaHCO3 soln (20 mL) and extracted with EtOAc (3 × 10 mL). The combined organic layers were dried (anhyd MgSO4). The solvent was removed in vacuo.The product was purified by column chromatography (silica gel, petroleum ether-EtOAc, 3:2) to give pure 3a as a colorless oil; yield: 320 mg (97%). |
90% | With 4-methyl-morpholine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; | |
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 3h; | 54I.3 Step 3 : Synthesis of (^-tert-butyl (2-(methoxymethyl)amino)-2-oxo-l-phenylethyl)carbamate To the solution of (,S)-2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid (0.5 g, 1.93 mmol) in dichloromethane (6 mL) was added Ν,Ο-dimethylhydroxylamine (0.233 g, 2.38 mmol). To the resulting mixture was then added HOBT (0.082 g, 0.53 mmol), EDCI.HC1 (0.457 g, 2.38 mmol) and DIPEA (0.87 mL, 4.96 mmol). The reaction mixture was stirred at ambient temperature for 3 h. TLC analysis indicated complete consumption of the starting material. The reaction mixture was bi-phased with dichloromethane (25 mL) and water (15 mL). The aqueous layer was extracted with dichloromethane (2 x 10 mL). The combined organic layers were washed with brine (1 x 10 mL), dried (Na2S04) and concentrated under reduced pressure to afford the title compound. MS calc'd for C15H22N2O4 [M+H]+ 295; Found: 195.2 (M+l-Boc); 1H MR (400 MHz, CDC13) δ 7.41-7.24 (m, 5H), 5.80 (d, 1H, J= 7.6 Hz), 5.72 (d, 1H, J= 7.5 Hz), 3.47 (s, 3H), 3.19 (s, 3H), 1.43 (s, 9H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95.3% | With borane-THF In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; | 1-3 Example 3 Under the protection of nitrogen, 50g (0.199mol) of N-Boc-L-phenylglycine and 100mL of tetrahydrofuran were mixed, and the temperature was lowered to 0C and control the temperature to add (BH3-THF, 1.0M) 600mL dropwise at 0-20C, the dropwise addition is complete, continue to stir for 2 hours, until TLC detectionThe raw material reaction is complete.Cool the reaction solution to about -10C, slowly add methanol dropwise to quench the reaction, and wait until no bubbles overflowWhen the temperature is raised to room temperature, continue to stir for 1 hour, then distill under reduced pressure to generate trimethyl borate and tetrahydrofuran solvent, and distill to noLiquid, add heptane/MTBE (6/1, 185mL) to beat to obtain 45.0g of N-Boc-L-phenylglycinol, HPLC: 97.6%, yield95.3%. |
65% | Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With triethylamine In tetrahydrofuran Stage #2: With sodium tetrahydroborate In water | |
61% | With borane-THF In tetrahydrofuran at 20℃; for 3.5h; |
Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -10℃; Stage #2: With sodium tetrahydroborate In tetrahydrofuran | ||
Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With isobutyl chloroformate In 1-methyl-pyrrolidin-2-one at -10℃; Stage #2: With sodium tetrahydroborate In N,N-dimethyl-formamide at -10℃; | ||
Multi-step reaction with 2 steps 1: 85 percent / K2CO3 / dimethylformamide / 1 h / 0 - 20 °C 2: 89 percent / LiAlH4 / tetrahydrofuran / 1 h / 0 - 20 °C | ||
Multi-step reaction with 2 steps 1: NEt3 / tetrahydrofuran / -10 °C 2: NaBH4 / H2O / 0 °C | ||
Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With 4-methyl-morpholine; chloroformic acid ethyl ester In tetrahydrofuran at -15℃; for 0.25h; Stage #2: With sodium tetrahydroborate In tetrahydrofuran for 0.5h; Stage #3: With water In tetrahydrofuran for 0.25h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With 4-methyl-morpholine; isobutyl chloroformate; | tert-butyl [[1- (2-ISOPROPYL-6-METHYLPHENYLCARBAMOYL)-1-PHENYL-METHYL]-] carbamate was isolated as a white solid (216. 1mg, 57%) from BOC- phenylglycine (250. Omg, 0. [99MMOL),] [N-METHYLMORPHOLINE] (0.12mL, 1. 09mmol), isobutylchloroformate (0.14mL, 1. [09MMOL), 2-ISOPROPYL-6-] [METHYLANILINE (0. 19ML,] 1. [19MMOL)] and [N-METHYLMORPHOLINE] (0.13mL, 1. [19MMOL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With 4-methyl-morpholine; isobutyl chloroformate; | TERT-BUTYL [1- (2-METHYL-1-NAPHTHYLCARBAMOYL)-1-PHENYL-METHYL]-CARBAMATE WAS] isolated as an off-white solid (165.7mg, 43%) from BOC-phenyl glycine (250. Omg, 0. 99mmol), N-methylmorpholine (0.12mL, 1. 09mmol), [ISOBUTYLCHLOROFORMATE] (0.14mL, 1. [09MMOL), 2-METHYL-1-NAPHTHYLAMINE] [(187.] 7mg, 1. 19mmol) and N-methylmorpholine (0. [13ML,] 1. 19mmol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; for 1.66667h; | Example 9: Synthesis OF N [5- ( (R)-2- {2- [4- ( (-2-AMINO-2-PHENYL- ethylamino) phenyl] ETHYLAMINO}-L-HYDROXYETHYL)-2-HYDROXYPHENYL]- formamide; a. Preparation of (- { [4- (2-TERT-BUTOXYCARBONYLAMINOETHYL) PHENYLCARBAMOYL] PHENYL- methylcarbamic acid tert-butyl ester; [2- (4-AMINOPHENYL) ethyl] carbamic acid tert-butyl ester (3.95 g, 16.7 mmol) and ( (S)-TERT-BUTOXYCARBONYLAMINO) phenylacetic acid (3.97 g, 15.7 mmol) were dissolved with a 0.5 M solution OF 1-HYDROXY-7-AZABENZOTRIAZOLE IN N, N DIMETHYLFORMAMIDE (31.76 ML) under nitrogen and cooled to 0C. 1- (3-DIMETHYLAMINOPROPYL)-3-ETHYLCARBODIIMIDE hydrochloride (3.57 g, 18.6 mmol) was added and the mixture stirred at 0 C FOR 10 minutes, then at room temperature for 1.5 hours. The mixture was partitioned between water and ethyl acetate, and the organics washed with 1.0 N HC1, saturated sodium hydrogencarbonate, and saturated sodium chloride. The organics were then dried over sodium sulfate and evaporated to dryness. The title intermediate was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 1h; | B. Preparation of (2S) N-[4-(2-rhoyridon-l-yl)rhohenyl]-2-phenyl-2-(4- chlorophenylaminocarbonylamino)-acetamide; [0497] To a solution of (L) N-BOC-phenylglycine (126 mg, 0.500 mmol) and 4-(2- rhoyridon-l-yl)phenylamine (102 mg, 0.548 mmol) in DMF (3 mL), EDC (144 mg, 0.750 mmol) was added. The mixture was stirred at room temperature for 1 h. Water (10 mL) was added to induce precipitation. The precipitate was collected by filtration to give the amide (61 mg). MS 420.2 (M+H).[0498] The amide (61 mg, 0.15 mmol) was dissolved in TFA (4 mL). After being stirred at room temperature for 1 h, TFA was removed in vacuo. The residue was partitioned between EPO <DP n="120"/>EtOAc and aq. 5% NaHCO3. The EtOAc phase was separated, dried over Na2SO4, concentrated in vacuo to give a solid (35 mg).[0499] To a solution of the solid (17 mg, 0.053 mmol) in CH3CN (2 mL), 4- chlorophenylisocyanate (20 mg, 0.13 mmol) was added. After being stirred at room temperature for 30 min, the mixture was purified by HPLC to give the titled compound (10 mg). MS 473.2 and 475.2 (M+H, Cl pattern) | |
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 1h; | B. Preparation of (2S) N-[4-(2-pyridon-l-yl)phenyl]-2-phenyl-2-(4- chlorophenylaminothiocarbonylamino)-acetamide; [0187] To a solution of (L) N-BOC-phenylglycine (126 mg, 0.500 mmol) and 4-(2- rhoyridon-l-yl)phenylamine (102 mg, 0.548 mmol) in DMF (3 mL), EDC (144 mg, 0.750 mmol) was added. The mixture was stirred at room temperature for 1 h. Water (10 mL) was added to induce precipitation. The precipitate was collected by filtration to give the amide (61 mg). MS 420.2 (M+H).[0188] The amide (61 mg, 0.15 mmol) was dissolved in TFA (4 mL). After being stirred at room temperature for 1 h, TFA was removed in vacuo. The residue was partitioned between EtOAc and aq. 5% NaHCO3. The EtOAc phase was separated, dried over Na2SO4, concentrated in vacuo to give a solid (35 mg).[0189] To a solution of the solid (17 mg, 0.053 mmol) in CH3CN (2 mL), 4- chlorophenylisothiocyanate (22 mg, 0.13 mmol) was added. After being stirred at room temperature for 30 min, the mixture was purified by HPLC to give the titled compound (6 mg). MS 489.0 and 491.0 (M+H, Cl pattern). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; In methanol; ethyl acetate; | B. N-BOC-alpha-phenylglycine, methyl ester (1.2 g) is dissolved in methanol (50 ml) containing acetic acid (1 ml). 5% rhodium on aluminum powder (0.60 g) is added and the mixture shaken under 50 psi hydrogen for about 18 hours. The mixture is filtered, evaporated in vacuo, and the residue taken up into ethyl acetate. The organic solution is washed with water, saturated sodium bicarbonate solution, water, brine, dried over magnesium sulfate, filtered, evaporated in vacuo to give N-BOC-alpha-cyclohexylglycine, methyl ester. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In water; N,N-dimethyl-formamide; | Part A. <strong>[13143-47-0]1-(4-Aminophenyl)-1H-pyridin-2-one</strong> (0.59 g, 3.19 mmol) and Boc-DL-PHG-OH (0.80 g, 3.19 mmol) were stirred in dry DMF (8 mL) at RT under N2. HATU (1.33 g, 3.51 mmol, 1.1 eq) was added, followed by the addition of DIEA (1.12 g, 6.38 mmol, 2.0 eq). The resulting mixture was stirred at rt for 3 h. H2O was added, and the mixture was extracted with EtOAc (2*), washed with H2O and brine, dried over MgSO4, filtered, and concentrated to dryness. The residue was purified by flash column chromatography (silica gel, CH2Cl2, then CH2Cl2:EtOAc=1:1) to give [4-(2-oxo-2H-pyridin-1-yl)phenylcarbamoyl]phenylmethyl}-carbamic acid tert-butyl ester (1.23 g, yield: 92%). LC/MS-ESI (M+H)+420.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With TEA; chloroformic acid ethyl ester In tetrahydrofuran Stage #2: tert-Butyl 3,7-diazabicyclo[3.3.1]nonane-3-carboxylate In tetrahydrofuran Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20℃; for 15h; | To a solution of 2-(tert-butoxycarbonylamino)-2-phenylacetic acid (13)(400 mg, 1.59 mmol) in THF (20 ml), (R)-l-methylpyrrolidin-3-ol (193 mg, 1.91 mmol), N,N'-methanediylidenedicyclohexanamine (394 mg, 1.91 mmol) and lH-benzo[d][ l,2,3]triazol-l-ol (258 mg, 1.91 mmol) were added. The reaction was stirred at RT for 15h then the solvent was evaporated. The residue was taken up with DCM, the insoluble was filtered off and the clear solution was washed twice with aq. Na2CO3 and brine, dried over Na2SO4 and evaporated to obtain (R)-l-methylpyrrolidin-3-yl2-(tert-butoxycarbonylamino)-2-phenylacetate (340 mg; 64% yield). |
64% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20℃; for 15h; | To a solution of 2-(tert-butoxycarbonylamino)-2-phenylacetic acid (I3) (400 mg, 1.59 mmol) in THF (20 ml), were added (R)-1-methylpyrrolidin-3-ol (193 mg, 1.91 mmol), N,N'-methanediylidenedicyclohexanamine (394 mg, 1.91 mmol), and 1H-benzo[d][1,2,3]triazol-1-ol (258 mg, 1.91 mmol). The reaction was stirred at RT for 15, hours, and then the solvent was evaporated. The residue was taken up with DCM, the insoluble was filtered off, and the clear solution was washed twice with aq. Na2CO3 and brine, dried over Na2SO4 and evaporated to obtain (R)-1-methylpyrrolidin-3-yl 2-(tert-butoxycarbonylamino)-2-phenylacetate (340 mg; 64% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With 2,4,6-trimethyl-pyridine; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; In N,N-dimethyl-formamide; at 0℃; for 2h; | HOBt (73 mg, 0.54 mmol), HBTU (204.8 mg, 0.54 mmol) and Sym-collidine (118.9 mL, 0.90 mmol) were sequentially added to a stirred solution of commercially available 15b (50 mg, 0.227 mmol) and N-Boc-(S)-2-Phenylglycine (142 mg, 0.567 mmol) in dry DMF (2 mL) at 0 C. The reaction mixture was left stirring for 2 hours and then, after reaction completion, the mixture was diluted with EtOAc (20 mL) and washed with a saturated solution of ammonium chloride (3 x 20 mL), saturated solution of sodium bicarbonate (3 x 20 mL) and brine (1 x 20 mlL. The organic layers were dried over Na2SO4, and then the solvent was removed under reduced pressure. The residue was purified by BiotageTM flash chromatography, eluant conditions: from 1% of MeOH and 99% of CH2Cl2 to 10% of MeOH and 90% of CH2Cl2. Yield 94 % (146 mg, MW 686.85, 0.212 mmol) of pure 16b. Analytical characterization: 1H-NMR (400 MHz, CDCl3): d: 7.39-7.28 (m, 10H), 6.55 (bs, 2H), 5.94 (bs, 2H), 5.10 (bs, 2H), 3.59-3.31 (m, 16H), 1.70 (t, J = 6.0 Hz, 4H), 1.42 (s, 18H); 13C-NMR (100 MHz, CDCl3): d: 170.3, 138.9, 128.8, 128.1, 127.2, 79.8, 70.4, 70.1, 69.7, 38.1, 28.7, 28.3. ESI-MS: m/z 687.6 [M+H]+, 709.5 [M+Na]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide In tetrahydrofuran; water at 20℃; for 4h; | General procedure: A suspension of amino acid derivative (5 mmol) was dissolved ina mixture of tetrahydrofuran (50 mL) and water (20 mL). 1 N NaOH(6 mL) was added followed by adding 1.1 g tert-butoxycarbonyl(5 mmol) dropwise at room temperature. After stirring for 4 h,the tetrahydrofuran was evaporated in vacuum from the reaction mixture. The residue was added ethyl acetate (50 mL) and 5% citricacid (30 mL). The organic layer was separated, washed with water(20 mL), dried with anhydrous Na2SO4 and rotary evaporated to dryness. Crude residue was used into next reaction without purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With 2,6-dimethylpyridine; 1-[(1-(cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino)]-uronium hexafluorophosphate In water at 20℃; for 4h; Green chemistry; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | Stage #1: (2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethanoic acid With benzotriazol-1-ol; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: (2-aminoethyl)bis(2-pyridylmethyl)amine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 24h; Inert atmosphere; | N-Boc (S)-PheGly (160 mg, 0.637 mmol, 1.2 eq),TBTU (225 mg, 0.692 mmol, 1.3 eq), HOBt (122 mg, 0.903 mmol, 1.7 eq) and dryDIPEA (0.29 mL, 3 eq) were dissolved under nitrogen atmosphere in dry CH2Cl2 (5 mL) and dry DMF (2 mL). After 10 minutes a solution of compound 14[1](130 mg, 0.531 mmol, 1 eq)in dry CH2Cl2 (5 mL) was added. The reaction mixture was stirred atrt for 24 hours (TLC, hexane/EtOAc 2/8 and CH2Cl2/MeOH 95/5). After 24 hours the solventwas removed under reduced pressure, the crude was diluted with CH2Cl2 (20 mL) and washed with saturated aqueous NH4Cl (2 x 20mL), saturated aqueous NaHCO3 (2 x 20mL) and brine (20mL).The collected organic layers were dried with Na2SO4,filtered and the solvent was removed under reduced pressure. The crude product(298 mg) was purified by flash chromatography on basic alumina (AcOEt/Hexane 7/3),yielding pure compound 15a,b asa white solid (234 mg, 0.477mmol).Yield: 91%[1] Fukuoka, S.; Kida, T.; Nakajima, Y.; Tsumagari,T.; Watanabe, W.; Inaba, Y.; Mori, A.; Matsumura, T.; Nakano, Y.; Takeshita, K.Tetrahedron 2010, 66, 1721. 1H NMR(400 MHz, CDCl3): δ(ppm) 8.59 (d, 2H, J = 4.5 Hz, H8), 8.26 (bs,1H, NH-Boc), 7.61 (t, 2H, J = 7.7 Hz, H6), 7.49 (d, 2H, J = 6.3 Hz, H9),7.36-7.29 (m, 3H, H10, H11), 7.21 (m, 4H, H5, H7), 6.06 (bs, 1H, NH), 5.31 (s, 1H, H1), 3.91(s, 4H, H4), 3.45 (m, 1H, H2), 3.30 (m, 1H, H2), 2.82 (s, 2H, H3), 1.44 (s, 9H,H12).13C NMR (100.6 MHz, CDCl3): 169.9, 158.8, 155.0, 149.0, 139,4, 136.6,128.7, 127.9, 127.1, 123.1, 122.2, 79.6, 59.7, 58.4, 52.2, 37.8, 28.3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | General procedure: At first,EDCI (1.22 g, 5.5 mmol) was added into a stirring solution of(tert-butoxycarbonyl)leucine 10 (1.16 g, 5.0 mmol) and DMAP(210 mg, 1.5 mmol) in dry dichloromethane (15 mL). The mixturewas stirred for 15 min and then cooled to 0 C. Triphenylmethanamine11a (1.04 g, 4 mmol) was added to the mixtureand stirred at the same temperature for 30 min. The resulting solutionwas stirred at room temperature until complete consumptionof triphenylmethanamine (monitored by TLC). The reaction wasquenched with water (50 mL) and extracted with dichloromethane(3 50 mL). The combined organic layers were washed with saturatedbrine solution (30 mL), followed by drying over Na2SO4 andevaporation in vacuo. The crude product was purified by columnchromatography to give pure tert-butyl (S)-(4-methyl-1-oxo-1-(tritylamino)pentan-2-yl)carbamate 12a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.96 g | A mixture of 2-((tert-butoxycarbonyl)amino)-2-phenylacetic acid (1.0 g, 3.98 mmol), N,N'-dicyclohexylcarbodiimide (1.64 g, 7.97 mmol) and 1- hydroxybenzotriazole hydrate (1.08 g, 7.97 mmol) in THF (25 mL) was stirred at room temperature. After one hour a solution of (l-methyl-4-piperidyl)methanol (0.62 g, 4.78 mmol) was added and the mixture was stirred at room temperature for 24 hours. The reaction mixture was filtered through a pad of Celite and concentrated in vacuo. The residue was taken up into EtOAc (30 mL) and washed with saturated aqueous NaHCC"3 solution (2 x 40 mL), then with brine (40 mL). The organic phase was collected, filtered through a phase separator and the solvent was removed in vacuo to give the title compound as a pink gum (1.96 g, Theoretical yield = 1.44 g).LCMS (Method 1): [MH+] = 363 at 2.54 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 - 10℃; | N-Boc-D- phenylglycinol 17.5g,DIPEA 11.4g, 80ml of tetrahydrofuran was added to the reaction flask.Cool down to 0 C.Methanesulfonyl chloride was added dropwise to the reactor at 10 C.Additional 26 ml of THF was added.After the completion of the reaction, 0.5 N hydrochloric acid (3.6 g of concentrated hydrochloric acid / 67 ml of water) was added to the reactor, stirred at 10 C, and liquid-separated.The organic layer was added to cyclohexane.A white solid was obtained which was dried to give (S)-Boc-phenylglycanol mesylate in a yield of 91%. |
Tags: 2900-27-8 synthesis path| 2900-27-8 SDS| 2900-27-8 COA| 2900-27-8 purity| 2900-27-8 application| 2900-27-8 NMR| 2900-27-8 COA| 2900-27-8 structure
[ 69651-48-5 ]
(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)acetic acid
Similarity: 0.92
[ 623950-02-7 ]
(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid
Similarity: 0.92
[ 114359-37-4 ]
(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-ethylphenyl)propanoic acid
Similarity: 0.91
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