(2S)-3-phenyl-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

• ChemBase ID: 223423
• Molecular Formular: C24H19N3O3
• Molecular Mass: 397.42596
• Monoisotopic Mass: 397.14264148
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ncccc1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc(nc2c1cccc2)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C24H19N3O3/c28-23(27-22(24(29)30)14-16-8-2-1-3-9-16)18-15-21(20-12-6-7-13-25-20)26-19-11-5-4-10-17(18)19/h1-13,15,22H,14H2,(H,27,28)(H,29,30)/t22-/m0/s1
• InChIKey: BTRMWWXHEANDJQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164279333
• PubChem CID: 49652215

CALCULATED PROPERTIES

• Acid pKa: 3.8590877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3782625
• LogD (pH = 7.4): 0.8343726
• Log P: 3.761468
• Molar Refractivity: 111.3872 cm^3
• Polarizability: 45.49934 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds