(2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 200039
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@@H](C(=O)O)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N[C@H](c1ccccc1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/t21-/m1/s1
• InChIKey: HLZDGQVMTFNNGF-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (R)-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164255949
• PubChem CID: 1804805

CALCULATED PROPERTIES

• Acid pKa: 3.1644652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8816015
• LogD (pH = 7.4): -0.2592892
• Log P: 3.1922026
• Molar Refractivity: 105.182 cm^3
• Polarizability: 40.532146 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds