(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

Base Information

• Chemical Name: (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid
• CAS No.: 55478-55-2
• Molecular Formula: C₁₁H₁₂ClNO₃
• Molecular Weight: 241.674
• European Community (EC) Number: 668-970-3
• DSSTox Substance ID: DTXSID701300555
• Nikkaji Number: J982.015I
• Mol file: 55478-55-2.mol

Synonyms:(S)-2-ACETAMIDO-3-(4-CHLOROPHENYL)PROPANOIC ACID;55478-55-2;Phenylalanine, N-acetyl-4-chloro-;N-Acetyl-4-chloro-L-phenylalanine;(2S)-2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-3-(4-CHLOROPHENYL)-2-ACETAMIDOPROPANOIC ACID;23434-92-6;SCHEMBL5994613;DTXSID701300555;MFCD09025650;AKOS015914330;BS-17062;CS-0162048;D83279;EN300-11702872

Chemical Property of (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 480.127oC at 760 mmHg
• PKA: 3.51±0.10(Predicted)
• Flash Point: 244.172oC
• PSA: 66.40000
• Density: 1.309g/cm3
• LogP: 1.86270
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.0505709
• Heavy Atom Count: 16
• Complexity: 262

Purity/Quality:

97% ^*data from raw suppliers

(S)-2-ACETAMIDO-3-(4-CHLOROPHENYL)PROPANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)Cl)C(=O)O

Technology Process of (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

There total 15 articles about (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 81.0%

(Z)-N-(1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl)acetamide → (S)-2-acetamido-3-(4-chlorophenyl)propanoic acid (14091-10-2,23434-92-6,135270-40-5,55478-55-2) + (Z)-2-acetamido-3-(4-chlorophenyl)acrylic acid (88681-63-4)

Guidance literature:

With aldehyde dehydrogenase from bovine lens; ene-reductase from Saccharomyces cerevisiae; NADH; In aq. phosphate buffer; at 30 ℃; for 5h; pH=7; Reagent/catalyst; stereoselective reaction; Enzymatic reaction;

DOI:10.1039/c4ob02282c

Reference yield: 73.0%

(Z)-N-(1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl)acetamide → N-(1-(4-chlorophenyl)-3-oxopropan-2-yl)acetamide + (S)-2-acetamido-3-(4-chlorophenyl)propanoic acid (14091-10-2,23434-92-6,135270-40-5,55478-55-2) + (Z)-2-acetamido-3-(4-chlorophenyl)acrylic acid (88681-63-4)

Guidance literature:

With aldehyde dehydrogenase from bovine lens; ene-reductase from Saccharomyces cerevisiae; NADH; In aq. phosphate buffer; at 30 ℃; for 3h; pH=7; Time; stereoselective reaction; Enzymatic reaction;

DOI:10.1039/c4ob02282c

Reference yield: 50.0%

C13H16ClNO3 (875581-67-2) → (R)-2-Acetylamino-3-(4-chloro-phenyl)-propionic acid ethyl ester + (S)-2-acetamido-3-(4-chlorophenyl)propanoic acid (14091-10-2,23434-92-6,135270-40-5,55478-55-2)

Guidance literature:

With water; In ethanol; at 25 ℃; for 4h; optical yield given as %ee; enantioselective reaction; Microbiological reaction;

DOI:10.1016/j.tetasy.2010.02.011

upstream raw materials:

(Z)-2-acetamido-3-(4-chlorophenyl)acrylic acid

acetamide

carbon monoxide

(4-chlorophenyl)acetaldehyde

Downstream raw materials:

(S)-ethyl 2-acetamido-3-(4-chlorophenyl)propanoate

5-[2-acetylamino-3-(4-chloro-phenyl)-propionylamino]-4-oxo-6-phenyl-2-(2-pyridin-2-yl-ethyl)-hexanoic acid [1-carbamoyl-2-(1H-indol-3-yl)ethyl]-amide

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