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

• ChemBase ID: 211976
• Molecular Formular: C24H17NO5
• Molecular Mass: 399.39548
• Monoisotopic Mass: 399.11067265
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1cc2ccccc2oc1=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H17NO5/c26-22(25-21(23(27)28)15-7-2-1-3-8-15)18-11-6-10-16(13-18)19-14-17-9-4-5-12-20(17)30-24(19)29/h1-14,21H,(H,25,26)(H,27,28)/t21-/m1/s1
• InChIKey: ILQKVDFJKSGVRJ-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267886
• PubChem CID: 7094617

CALCULATED PROPERTIES

• Acid pKa: 3.2793474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7377231
• LogD (pH = 7.4): 0.50977916
• Log P: 3.9401765
• Molar Refractivity: 110.4183 cm^3
• Polarizability: 41.974808 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds