[ CAS No. 77215-54-4 ] {[proInfo.proName]}

Name: 77215-54-4|(S)-tert-Butyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate|95%
Brand: Ambeed
SKU: A148805
Rating: 94 (22 reviews)

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Cat. No.: {[proInfo.prAm]}

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Quality Control of [ 77215-54-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 77215-54-4 ]

SDS Specification

Alternatived Products of [ 77215-54-4 ]

Product Details of [ 77215-54-4 ]

CAS No. :	77215-54-4	MDL No. :	MFCD09263390
Formula :	C₁₂H₂₄N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLMUCDWKBWSQKO-QMMMGPOBSA-N
M.W :	260.33	Pubchem ID :	11299946
Synonyms :

Calculated chemistry of [ 77215-54-4 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.34
TPSA :	90.65 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	8.01 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.99 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.86 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Safety of [ 77215-54-4 ]

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:

Application In Synthesis of [ 77215-54-4 ]

* 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.

Upstream synthesis route of [ 77215-54-4 ]
Downstream synthetic route of [ 77215-54-4 ]

[ 77215-54-4 ] Synthesis Path-Upstream 1~9

1
[ 77215-54-4 ]
[ 1482-97-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 5, p. 554 - 559

2
[ 77225-89-9 ]
[ 77215-54-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 23, p. 6039 - 6042
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4581 - 4588
[3] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4650 - 4656
[4] Journal of Medicinal Chemistry, 1981, vol. 24, # 5, p. 554 - 559

3
[ 108492-14-4 ]
[ 77215-54-4 ]

Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 32, p. 9476 - 9488

4
[ 71630-31-4 ]
[ 77215-54-4 ]

Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 32, p. 9476 - 9488

5
[ 459871-14-8 ]
[ 77215-54-4 ]

Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 32, p. 9476 - 9488

6
[ 1070-19-5 ]
[ 77215-54-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 5, p. 554 - 559

7
[ 77255-62-0 ]
[ 77215-54-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 5, p. 554 - 559

8
[ 65710-57-8 ]
[ 77215-54-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 23, p. 6039 - 6042

9
[ 76387-70-7 ]
[ 77215-54-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 23, p. 6039 - 6042

[ 77215-54-4 ] Synthesis Path-Downstream 1~44

1
[ 79-43-6 ]
[ 77215-54-4 ]
[ 77215-59-9 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

2
[ 2459-05-4 ]
[ 77215-54-4 ]
[ 77215-61-3 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

3
[ 108-24-7 ]
[ 77215-54-4 ]
[ 77215-64-6 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

4
[ 77215-54-4 ]
[ 1482-97-9 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

5
[ 77215-54-4 ]
[ 79-08-3 ]
[ 77215-57-7 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

6
[ 77215-54-4 ]
[ 96-32-2 ]
(S)-2-tert-Butoxycarbonylamino-3-(methoxycarbonylmethyl-amino)-propionic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4602 - 4607

7
[ 77225-89-9 ]
[ 77215-54-4 ]

Yield	Reaction Conditions	Operation in experiment
0.75 g	With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 20℃; under 4137.29 Torr; for 8h;Autoclave;	To a stirring solution of /c77-butylfV)-3- (benzyloxy)carbonyl)amino)-2-((/er/-butoxy carbonyl)amino)propanoate 3 (1.6 g) in EtOAc (25 mL) in an autoclave was added 10% Pd/C (50% wet, 0.32 g) at RT under inert atmosphere. The reaction mixture was stirred at RT under hydrogen atmosphere (80 psi) for 8 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was filtered through a pad of celite and the celite bed was eluted with EtOAc (2 x 15 mL). The filtrate was (0275) concentrated in vacuo to afford compound 4 (0.75 g, 65%) as colorless viscous syrup. 'H NMR (400 MHz, CDCh): d 5.32 (br s, 1H), 4.20-4.16 (m, 1H), 3.09-2.94 (m, 2H), 1.48 (s, 9H), 1.45 (s, 9H). nt/z 205.4 [M + H]+

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042
[2]Journal of Medicinal Chemistry,2008,vol. 51,p. 4581 - 4588
[3]Journal of Medicinal Chemistry,2009,vol. 52,p. 4650 - 4656
[4]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559
[5]Patent: WO2020/10021,2020,A1 .Location in patent: Page/Page column 33; 34

8
[ 77215-54-4 ]
[ 147911-87-3 ]
N^α-(tert-butoxycarbonyl)-N^β-[[(4-amino-6-(carboethoxy)-5-methylpyrimidin-2-yl)methylene]amino]-(S)-β-aminoalanine tert-butyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

9
[ 108492-14-4 ]
[ 77215-54-4 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

10
L-cysteine(S-S-t-Bu) allyl ester hydrochloride [ No CAS ]
[ 77215-54-4 ]
[ 530-62-1 ]
[ 918906-29-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042
[2]Journal of Medicinal Chemistry,2008,vol. 51,p. 4581 - 4588

11
[ 7536-55-2 ]
Boc-Arg(Tos), Boc-Dpr(Fmoc) [ No CAS ]
[ 77215-54-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042

12
[ 65710-57-8 ]
[ 77215-54-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042
[2]Patent: WO2020/10021,2020,A1

13
[ 76387-70-7 ]
[ 77215-54-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042
[2]Patent: WO2020/10021,2020,A1

14
[ 77215-54-4 ]
[ 918906-30-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042

15
[ 77215-54-4 ]
[ 918906-32-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042

16
[ 77215-54-4 ]
[ 918906-31-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042

17
[ 77215-54-4 ]
[ 918906-33-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 6039 - 6042

18
[ 71630-31-4 ]
[ 77215-54-4 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

19
[ 77215-54-4 ]
[ 459871-13-7 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

20
[ 77215-54-4 ]
[ 459871-12-6 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

21
[ 77215-54-4 ]
[ 459871-11-5 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

22
[ 77215-54-4 ]
[ 459871-10-4 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

23
[ 77215-54-4 ]
[ 459871-15-9 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

24
[ 77215-54-4 ]
[ 459871-16-0 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

25
[ 459871-14-8 ]
[ 77215-54-4 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 9476 - 9488

26
[ 77215-54-4 ]
[ 144347-45-5 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4602 - 4607

27
[ 77215-54-4 ]
tert-butyl 2,4-dioxo-α(RS)-<(tert-butoxycarbonyl)amino>-1-imidazolidinepropanoate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4602 - 4607

28
[ 77215-54-4 ]
(S)-2-tert-Butoxycarbonylamino-3-(methoxycarbonyl-methoxycarbonylmethyl-amino)-propionic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4602 - 4607

29
[ 1070-19-5 ]
[ 77215-54-4 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

30
[ 77255-62-0 ]
[ 77215-54-4 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 554 - 559

31
[ 1179974-00-5 ]
[ 77215-54-4 ]
[ 530-62-1 ]
[ 1179974-02-7 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 4650 - 4656

32
[ 77215-54-4 ]
[ 17087-75-1 ]
[ 1255383-50-6 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 15773 - 15781

33
[ 77215-54-4 ]
[ 17015-08-6 ]
[ 1255383-49-3 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 15773 - 15781

34
3-chloro-4-methylaniline-5-sulfonic acid [ No CAS ]
[ 77215-54-4 ]
[ 74-88-4 ]
[ 1333219-16-1 ]

Yield	Reaction Conditions	Operation in experiment
18.4 mg		Example 79 Synthesis of (2S)-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyl]amino}-2-(methylamino)propanoic acid 100 mg of <strong>[77215-54-4]Boc-DAP-OtBu hydrochloride</strong> and 60 mg of CDI were dissolved in I ml of acetonitrile and stirred for 5 minutes. 75 mg of 5-amino-3-chloro-2-methylbenzenesulfonic acid was added and stirred overnight. Extraction was performed with ethyl acetate to obtain a crude product. The obtained crude product was added with 1.5 ml of dioxane and 0.5 ml of dioxane solution containing 4N hydrochloric acid and stirred for 2 hours. The solvent was distilled away to obtain a crude product. To the obtained crude product, 2 ml of methylene chloride was added, and 52 mg of 2-nitrobenzenesulfonyl chloride and 0.14 ml of triethylamine were added. After 2 hours of agitation, extraction was performed with ethyl acetate to obtain a crude product. The obtained crude product was added with 50 mg of potassium carbonate, 2 ml of DMF and 0.1 ml of methyl iodide and stirred at room temperature overnight. Following extraction with ethyl acetate, the solvent was distilled away to obtain a crude product. The obtained crude product was added with 3 ml of trifluoroacetic acid and stirred at room temperature for 5 hours. The solvent was distilled away and the residue was lyophilized. The resulting lyophilized product was added with 1 ml of DMF, further added with 54 mul of 1-dodecanethiol and 80 mul of a 28% sodium ethoxide ethanol solution, and stirred at room temperature. Following dilution with water and acetonitrile, purification was performed using purification step A to obtain the title compound. Yield: 18.4mg

Reference： [1]Patent: EP2543660,2013,A1 .Location in patent: Paragraph 0162

35
[ 77215-54-4 ]
[ 92572-50-4 ]
tert-butyl (S)-3-(2-((2S,4S)-4-allyl-2-(tert-butyl)-5-oxo-1,3-dioxolan-4-yl)acetamido)-2-((tertbutoxy-carbonyl)amino)propanoate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2015,vol. 137,p. 9117 - 9127

36
[ 77215-54-4 ]
[ 530-62-1 ]
C₁₆H₂₆N₄O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone; at 0℃; for 0.0833333h;	To 150.2 g of CDI (926.6 mmol, 1.1 eq. vs Boc-DAP-OtBu), 750 mL of acetone (3.0 L/kg) was added and then stirred at 5 C. Boc-DAP-OtBu (250 g) (842.6 mmol) was added in 2 portions, and then 125 mL of acetone (0.5 L/kg) was added to wash. After 30 minutes of stirring, the completion of imidazoyl carbonylation was confirmed by HPLC. ACHB (282.6 g) (1263.8 mmol, 1.5 eq.) was added in 3 portions, and then 125 mL of acetone (0.5 L/kg) was added to wash. The temperature was increased to 30 C., the reaction solution was stirred for 18 hours, and then the completion of the urea forming reaction was confirmed by HPLC. The reaction solution was cooled to 5 C., and then 124.5 mL of concentrated hydrochloric acid (1432.4 mmol, 1.7 eq.) was added, followed by 1 hour of stirring. The precipitated undesired substances were filtered off, and then the precipitated undesired substance was washed with 1000 mL of acetone (4.0 L/kg). The filtrate was concentrated to an amount of 1018 g (4.1 kg/kg), the temperature was increased to 50 C., and then 625.0 mL of concentrated hydrochloric acid (7187 mmol, 8.5 eq.) was added dropwise. After 30 minutes of stirring, the completion of deprotection was confirmed by HPLC, and then 750 mL of water was added (3.0 L/kg). The solution was concentrated to an amount of 1730 g (6.9 kg/kg) under reduced pressure, to precipitate a solid. After 14 hours of stirring at 20 C., filtration under reduced pressure was performed. The filtered solid was washed with 500 mL of acetone (2.0 L/kg), and then dried under reduced pressure at 60 C. for 6 hours, to obtain 201.4 g of the target product (64.5%).

Reference： [1]Patent: US2018/79715,2018,A1 .Location in patent: Paragraph 0048; 0049

37
[ 77215-54-4 ]
C₁₉H₂₈ClN₃O₉S [ No CAS ]

Reference： [1]Patent: US2018/79715,2018,A1

38
[ 77215-54-4 ]
C₁₉H₂₉N₃O₈S [ No CAS ]

Reference： [1]Patent: US2018/79715,2018,A1

39
[ 77215-54-4 ]
C₂₀H₃₀ClN₃O₈S [ No CAS ]

Reference： [1]Patent: US2018/79715,2018,A1

40
[ 6387-27-5 ]
[ 77215-54-4 ]
[ 121-44-8 ]
[ 1885-14-9 ]
C₂₀H₃₀ClN₃O₈S*C₆H₁₅N [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83.6%		To 50 g of ACTS (225.6 mmol), 375 mL of MeCN (7.5 L/kg vs ACTS) and 38.1 mL of Py (473.7 mmol, 2.1 eq.) were added, and then stirred at 25 C. ClCO2Ph (phenyl chloroformate) (29.9 mL) (236.8 mmol, 1.05 eq.) was added dropwise. After 30 minutes of stirring, the completion of the carbamate forming reaction was confirmed by HPLC. Boc-DAP-OtBu (68.9 g) (232.4 mmol) was added, and then 97.5 mL of TEA (699.3 mmol, 3.1 eq.) was added dropwise. After 3 hours of stirring at 25 C., the completion of the urea forming reaction was confirmed by HPLC. Here, from among the total amount of 517.43 g, 103.5 g of the reaction solution was used and transferred to the next step (down to ACTS 10 g scale).Water (30 mL) was added and then the solution was concentrated to an amount of 77.0 g at 40 C. and 5 kPa. AcOEt (100 mL) (10 L/kg) was added for liquid separation operation, and then 30 mL of water was added to the organic layer to perform liquid separation operation again. The organic layer was concentrated to an amount of 47.6 g at 40 C. and 10 kPa, and then 15 mL of AcOEt (1.5 L/kg) and 100 mL of THF (10 L/kg) were added. The solution was concentrated again to an amount of 50.7 g, and then THF was added to give the total amount of the solution is 146 g. The solution was concentrated again to an amount of 35.5 g, and then up to 30 mL of AcOEt (3 L/kg) and 100 mL of THF (10 L/kg) were added, to precipitate a solid. The solid was cooled to 5 C., and then aged overnight. The precipitated solid was filtered under reduced pressure, washed with 20 mL of THF (2.0 L/kg), dried at 30 C. overnight and then at 40 C. for 3 hours under reduced pressure, to obtain 24.9 g of the target product as a white solid (net 23.0 g, 83.6%).1H-NMR (400 MHz, DMSO-d6): delta 8.86 (bs, 1H), 8.09 (s, 1H), 7.88 (s, 1H), 7.25 (d, 1H, J=1.6 Hz), 7.14 (d, 1H, J=7.6 Hz), 6.60 (t, 1H, J=5.6 Hz), 4.00-3.90 (m, 1H), 3.60-3.50 (m, 1H), 3.30-3.20 (m, 1H), 3.15-3.05 (m, 6H), 2.19 (s, 3H), 1.50-1.30 (m, 18H), 1.20-1.10 (m, 9H)

Reference： [1]Patent: US2018/79715,2018,A1 .Location in patent: Paragraph 0057; 0058; 0059; 0060; 0063; 0064

41
C₁₄H₁₂ClNO₅S*C₅H₅N [ No CAS ]
[ 77215-54-4 ]
[ 121-44-8 ]
C₂₀H₃₀ClN₃O₈S*C₆H₁₅N [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6.3 g		To 5.0 g of compound 6 (11.9 mmol), 50 ml of acetonitrile and 3.53 g of Boc-DAP-OtBu (11.9 mmol) were added, and then stirred at 8 C. Triethylamine (3.5 ml) (25 mmol) was added dropwise, and then the mixture was stirred overnight at room temperature. Under reduced pressure, the solvent was evaporated, and then 25 ml of ethyl acetate and 5 ml of water were added for extraction. The organic layer was washed with 5 ml of water, the solvent was evaporated, and then 50 ml of tetrahydrofuran was added. The solution was cooled to 8 C., and then aged for 1 hour. The precipitated solid was filtered under reduced pressure, washed with 10 ml of tetrahydrofuran, and then dried overnight at 60 C. under reduced pressure, to obtain 6.3 g of the target product as a white solid.

Reference： [1]Patent: US2018/79715,2018,A1 .Location in patent: Paragraph 0075; 0076

42
[ 7536-55-2 ]
[ 77215-54-4 ]

Reference： [1]Patent: WO2020/10021,2020,A1

43
[ 2799-07-7 ]
[ 77215-54-4 ]
[ 538-75-0 ]
N-(((S)-3-(tert-butoxy)-2-((tert-butoxycarbonyl)amino)-3-oxopropyl)carbamoyl)-S-trityl-L-cysteine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%		To a stirring solution of /er/-butyl bV)-3-amino-2-(/c/7- butoxycarbonyl)amino)propanoate 4 (3.1 g, 11 mmol) in CH2CI2 (25 mL) under inert atmosphere were added /V-methyl morpholine (3 mL, 2.69 mol) an d N, Af '-di cycl oh ex yl carb odi i m i de (18.96 g 0.11 mol) at 0 C and stirred at the same temperature for 30 min. To this were added S- tritylcysteine (4.25 g, 11 mmol), /V-methyl morpholine (3 mL, 2.69 mol) at 0 C. The reaction mixture was gradually warmed to RT and stirred for 16 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was quenched with ice-cold water (100 mL) and the precipitated solid was filtered and dried under vacuum to obtain the crude. The crude was purified through silica gel column chromatography using 25-30% EtOAc/ heptanes and further purified by precipitation using methyl tert butyl ether: -pentane (1 : 7, 150 mL) to afford compound 5(4.5g, 55%) as white solid. NMR (400 MHz, DMSO- is): d 7.37 - 7.17 (m, 15H), 7.10 - 6.97 (m, 1H), 6.59 - 6.42 (m, 1H), 6.34 - 6.23 (m, 1H), 4.22 - 4.04 (m, 1H), 3.92 - 3.79 (m, 1H), 3.44 - 3.32 (m, 1H), 3.21 - 3.09 (m, 1H), 2.47 - 2.39 (m, 2H), 1.40, 1.38 (s, 18H).

Reference： [1]Patent: WO2020/10021,2020,A1 .Location in patent: Page/Page column 33; 34; 35

44
[ 77215-54-4 ]
[ 25055-84-9 ]
C₁₆H₃₀N₄O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 70℃; for 16.0h;	To a room temperature stirred solution of intermediate (1-2) (500 mg, 1.967 mmol) in MeCN (10 mL) was added tert-butyl (2S)-3-amino-2-[(tert- butoxycarbonyl)amino]propanoate (511.86 mg, 1.97 mmol) and K2CO3 (815.21 mg, 5.9 mmol) in portions. The mixture was stirred for 16 h at 70 C before being allowed to cool to room temperature and concentrated under reduced pressure. The residue was diluted with water (50 mL) and the aqueous layer extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with water (2 x 100 mL), dried over anhydrous Na2SC>4 and after filtration, the filtrate concentrated under reduced pressure to afford compound (76) which was used in the next step without further purification. ESI-MS m/z = 343.5 [M+H]+.

Reference： [1]Patent: WO2020/154673,2020,A1 .Location in patent: Page/Page column 122-123

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Prevention
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 77215-54-4 ] {[proInfo.proName]}

Quality Control of [ 77215-54-4 ]

Related Doc. of [ 77215-54-4 ]

Product Details of [ 77215-54-4 ]

Calculated chemistry of [ 77215-54-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 77215-54-4 ]

Application In Synthesis of [ 77215-54-4 ]

[ 77215-54-4 ] Synthesis Path-Upstream 1~9

[ 77215-54-4 ] Synthesis Path-Downstream 1~44

Related Functional Groups of [ 77215-54-4 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 77215-54-4 ]