Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 21691-44-1 | MDL No. : | MFCD00063167 |
Formula : | C13H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NSJDRLWFFAWSFP-NSHDSACASA-N |
M.W : | 251.28 | Pubchem ID : | 6993399 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 66.5 |
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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 1.56 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.58 |
Solubility : | 0.664 mg/ml ; 0.00264 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.0713 mg/ml ; 0.000284 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.17 |
Solubility : | 0.171 mg/ml ; 0.000681 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
70% | Stage #1: With hydrogenchloride; water In tetrahydrofuran at 20℃; Stage #2: With lithium hydroxide; water In tetrahydrofuran at 20℃; Stage #3: at 0℃; for 1.25 h; |
Compound vii (15.39 g, 32.1 mmol) from step a was charged into THF (100 mL) and 1N HCl (50 mL). The resulting emulsion was stirred overnight at the room temperature and then concentrated under vacuum to provide a thick oil. The oil was then dissolved in THF (100 mL), and to the solution was added water (25 mL) and LiOH (3.08 g, 128 mmol). This solution was stirred overnight again at the room temperature and then concentrated to remove THF. A hazy light yellow emulsion remained. This was diluted with water (25 mL) and extracted with CH2Cl2 (three times, 50 mL each). The aqueous phase was diluted with THF (200 mL) and cooled to 0° C. while stirring rapidly and CBZ-Cl (7.6 mL, 54 mmol) was added dropwise over 15 minutes. After stirring for an hour at 0° C., the THF solvent was removed in vacuo and the residue was acidified by addition of 1N HCl (50 mL). The solution was extracted with EtOAc (3 times, 100 mL each) and the organic phase was dried over Na2SO4 and concentrated to provide an oil. The residue was dissolved in EtOAc (25 mL) and heptane (150 mL), seeded and stirred overnight at the room temperature. The solids were collected on a flit, rinsed with heptane (30 mL) and air dried to give 5.65 g (70percent) of compound viii shown in the scheme above. The deuterium incorporation was 93percent as determined by 1H NMR. |
[ 218938-55-7 ]
(S)-2-(((Benzyloxy)carbonyl)amino)-6-(isopropylamino)hexanoic acid
Similarity: 0.98
[ 25341-42-8 ]
(S)-2-(((Benzyloxy)carbonyl)amino)-3-cyclohexylpropanoic acid
Similarity: 0.98
[ 27025-24-7 ]
(R)-2-(((Benzyloxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
Similarity: 0.98