L-Phenylalanine, methyl ester

HCID 736234CAS 2577-90-4

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Basic information

Standard SMILES: COC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VSDUZFOSJDMAFZ-VIFPVBQESA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Overview

Methyl L-phenylalaninate is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative.

Names & identifiers

Preferred name: L-Phenylalanine, methyl ester
IUPAC: methyl (2S)-2-amino-3-phenylpropanoate
English name: methyl 3-phenyl-L-alaninate
Molecular formula: C10H13NO2
Molecular weight: 179.22

Names & synonyms

2577-90-4Methyl l-phenylalaninatePhenylalanine methyl esterL-Phenylalanine, methyl estermethyl (2S)-2-amino-3-phenylpropanoate(S)-phenylalanine methyl ester10AT497I17CHEBI:49339methyl phenylalanineRefChem:157918219-934-7(S)-Methyl 2-amino-3-phenylpropanoate

Show more names

H-Phe-OMeL-Phenylalanine methylL-PHENYLALANINEMETHYLESTERmethyl 3-phenyl-L-alaninate USP/EP/BP(S)-3-Phenyl-2-aminopropionic acid methyl ester(S)-2-Amino-3-phenylpropanoic acid methyl ester(2S)-2-Amino-3-phenylpropionic acid methyl ester

Methyl 3-phenyl-L-alaninateL-PHENYLALANINE METHYL ESTERMFCD00800359(S)-2-Amino-3-phenyl-propionic acid methyl ester(+)-L-PHENYLALANINE METHYL ESTERUNII-10AT497I17Phe-OMe0A9

Database identifiers

CAS: 2577-90-4
PubChem CID: 736234
DTXSID: DTXSID00948635
ChEMBL: CHEMBL51969
ChEBI: CHEBI:49339
UNII: 10AT497I17
EC Number: 219-934-7
Nikkaji: J31.465J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 164

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 131 · 131-133 °C
Boiling point: 264 ℃ · 264℃
Density: 1.1 · 1.100
Flash point: 126 ℃ · 126℃
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
pka: 7.13 · 7.13±0.33(Predicted)
Appearance: Off-white to light yellow Solid-Liquid Mixture
InChI: InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKey: VSDUZFOSJDMAFZ-VIFPVBQESA-N
SMILES: C(OC)(=O)[C@H](CC1=CC=CC=C1)N
FDA UNII: 10 AT497I17 · 10AT497I17
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338