(2S)-2-amino-3-(phenylformamido)propanoic acid

• ChemBase ID: 3622
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N[C@@H](CNC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
• InChIKey: BMHTVISVLHMFTC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(phenylformamido)propanoic acid
• IUPAC Traditional name: @3-(benzoylamino)-L-alanine
• Synonyms: 3-(Benzoylamino)-L-Alanine

Database IDs

• PubChem SID: 46506481; 160967060
• PubChem CID: 14233317

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9129642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3206842
• LogD (pH = 7.4): -2.3513768
• Log P: -2.3206065
• Molar Refractivity: 53.8128 cm^3
• Polarizability: 20.763802 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.76
• LOG S: -1.85
• Solubility (Water): 2.95e+00 g/l

DETAILS

DrugBank - DB03992

Drug information: experimental