(S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate

Base Information

• Chemical Name: (S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate
• CAS No.: 81677-60-3
• Molecular Formula: C10H12 N2 O4
• Molecular Weight: 224.216
• UNII: PE2RYU9W5Y
• Nikkaji Number: J694.102H
• Wikidata: Q76393837
• Mol file: 81677-60-3.mol

Synonyms:4-Nitro-phenylalanine methyl ester;(S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate;81677-60-3;85317-52-8;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;4-nitro-L-phenylalanine methyl ester;methyl (2S)-2-amino-3-(4-nitrophenyl)propionate;(S)-4-Nitrophenylalanin-methyl-ester;PE2RYU9W5Y;H-L-Phe(4-NO2)-OMe;SCHEMBL240405;p-Nitrophenylalanine methylester;p-nitrophenylalanine methyl ester;FUFUQQWIXMPZFU-VIFPVBQESA-N;p-nitro-phenylalanine methyl ester;4-Nitrophenylalaninemethylester, (S)-;BP-20664;BS-24104;I12001;(S)-Methyl2-amino-3-(4-nitrophenyl)propanoate;EN300-1068482

Chemical Property of (S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate

Chemical Property:

• Boiling Point: 360.0±27.0 °C(Predicted)
• PKA: 6.45±0.33(Predicted)
• PSA: 98.14000
• Density: 1.283±0.06 g/cm3(Predicted)
• LogP: 1.86110
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 224.07970687
• Heavy Atom Count: 16
• Complexity: 256

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N
• Isomeric SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])N

Technology Process of (S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate

There total 7 articles about (S)-Methyl 2-amino-3-(4-nitrophenyl)propanoate 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: 98.1%

methanol (67-56-1) + 4-nitro-3-phenyl-L-alanine (949-99-5) → (L)-p-Nitrophenylalanine methyl ester (81677-60-3)

Guidance literature:

With thionyl chloride; at 0 ℃; for 2h; Inert atmosphere; Reflux;

DOI:10.1016/j.bmc.2015.03.006

Reference yield: 97.1%

methanol (67-56-1) + nitro-PHE → (L)-p-Nitrophenylalanine methyl ester (81677-60-3)

Guidance literature:

methanol; With thionyl chloride; for 0.5h; Cooling with ice;

nitro-PHE; at 70 ℃; for 24h;

Reference yield:

methyl (2S)-2-amino-3-phenylpropanoate (2577-90-4) → (L)-p-Nitrophenylalanine methyl ester (81677-60-3)

Guidance literature:

With sulfuric acid; nitric acid; at 0 ℃; for 1h;

DOI:10.1016/j.ejmech.2014.05.046

upstream raw materials:

methanol

4-nitro-3-phenyl-L-alanine

L-phenylalanine

methyl (2S)-2-amino-3-phenylpropanoate

Downstream raw materials:

(S)-methyl 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-(4-nitrophenyl)propanoate

methyl (S)-2-amino-3-(4-aminophenyl)propanoate

4-nitro-3-phenyl-L-alanine

(S)-3-(4-Nitro-phenyl)-2-(trityl-amino)-propionic acid methyl ester