(2S)-2-phenyl-2-(pyridin-3-ylformamido)acetic acid

• ChemBase ID: 120284
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: N(C(=O)c1cnccc1)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12N2O3/c17-13(11-7-4-8-15-9-11)16-12(14(18)19)10-5-2-1-3-6-10/h1-9,12H,(H,16,17)(H,18,19)/t12-/m0/s1
• InChIKey: BUSIYSSCUWXQNM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-(pyridin-3-ylformamido)acetic acid
• IUPAC Traditional name: (S)-phenyl(pyridin-3-ylformamido)acetic acid
• Synonyms: (S)-2-(nicotinamido)-2-phenylacetic acid

Database IDs

• PubChem SID: 162214637
• PubChem CID: 42256303

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1115556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9101148
• LogD (pH = 7.4): -2.1742127
• Log P: 0.5444044
• Molar Refractivity: 68.3187 cm^3
• Polarizability: 26.06889 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4