(2R)-2-(phenylformamido)propanoic acid

• ChemBase ID: 6119
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O=C(c1ccccc1)N[C@H](C)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
• InChIKey: UAQVHNZEONHPQG-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(phenylformamido)propanoic acid
• Synonyms: N-BENZOYL-D-ALANINE

Database IDs

• PubChem SID: 99444979; 160969544
• PubChem CID: 91514

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6599452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74319506
• LogD (pH = 7.4): -2.2268627
• Log P: 1.0943097
• Molar Refractivity: 50.6116 cm^3
• Polarizability: 19.234276 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -1.97
• Solubility (Water): 2.07e+00 g/l

DETAILS

DrugBank - DB08508

Drug information: experimental