(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 193538
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H19NO6/c1-12-13(2)21(26)28-17-10-15(8-9-16(12)17)27-11-18(23)22-19(20(24)25)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: URVDBVMHTCINRM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164249448
• PubChem CID: 1796194

CALCULATED PROPERTIES

• Acid pKa: 3.2325284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38308144
• LogD (pH = 7.4): -0.8097873
• Log P: 2.629763
• Molar Refractivity: 99.8969 cm^3
• Polarizability: 38.770298 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds