(S)-Ethyl 3-amino-3-phenylpropanoate

HCID 915085

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Basic information

CAS: 3082-69-7
Standard SMILES: CCOC(=O)C[C@H](N)c1ccccc1
InChIKey: NUWRDXMXYDWUAN-JTQLQIEISA-N
Molecular formula: C11H15NO2
Average molar mass: 193.24 g/mol
Monoisotopic mass: 193.11027872

Names & identifiers

Preferred name: (S)-Ethyl 3-amino-3-phenylpropanoate
IUPAC: ethyl (3S)-3-amino-3-phenylpropanoate
English name: (S)-3-Amino-3-phenylpropionicacid,ethylester
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

3082-69-7ethyl (3S)-3-amino-3-phenylpropanoate(S)-Ethyl 3-amino-3-phenylpropanoateEthyl (S)-3-amino-3-phenylpropanoate(betaS)-beta-Aminobenzenepropanoic Acid Ethyl Ester(S)-ETHYL3-AMINO-3-PHENYLPROPANOATE(?S)-?-Aminobenzenepropanoic Acid Ethyl EsterMFCD06761763SCHEMBL1143911d-beta-phenylalanine ethyl esterDTXSID80358773NUWRDXMXYDWUAN-JTQLQIEISA-N

Show more names

(S)-β-Aminobenzenepropanoic acid ethyl ester(S)-3-Amino-3-phenylpropionicacid,ethylester(βS)-β-Aminobenzenepropanoic Acid Ethyl Ester[S,(-)]-β-Aminohydrocinnamic acid ethyl ester(S)-3-Phenyl-3-aminopropionic acid ethyl ester(S)-3-Amino-3-phenylpropanoic acid ethyl esterBenzenepropanoic acid, β-amino-, ethyl ester, (βS)-

(s)-beta-phenylalanine ethyl esterethyl(S)-3-amino-3-phenylpropanoateethyl (S)-3-amino-3-phenylpropionateDB-336376EN300-66418

Database identifiers

CAS: 3082-69-7
PubChem CID: 915085
DTXSID: DTXSID80358773
EC Number: 608-546-7
Nikkaji: J1.302.446D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 176

Physicochemical properties

Boiling point: 140 · 140-150 °C(Press: 16 Torr)
Density: 1.075 · 1.075±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 7.75 · 7.75±0.10(Predicted)

Chemistry & industry

Applications

Uses(βS)-β-Aminobenzenepropanoic Acid Ethyl Ester in the synthesis of CCR5 antagonists in the treatment of HIV. In addition, it is used in the preparation of 1,4-Benzoxazin-3(4H)-one derivatives showing antithrombotic activity.