(2S)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 212399
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1cc2ccccc2oc1=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H19NO5/c27-23(26-21(24(28)29)13-16-7-2-1-3-8-16)19-11-6-10-17(14-19)20-15-18-9-4-5-12-22(18)31-25(20)30/h1-12,14-15,21H,13H2,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: YZZKRIZRJMANSB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164268309
• PubChem CID: 7094891

CALCULATED PROPERTIES

• Acid pKa: 3.4387577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1783497
• LogD (pH = 7.4): 0.8360438
• Log P: 4.2288375
• Molar Refractivity: 115.1733 cm^3
• Polarizability: 43.818146 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds