(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 200268
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-17-21-13-14-23(34-16-24(30)29-25(27(31)32)20-11-7-4-8-12-20)18(2)26(21)35-28(33)22(17)15-19-9-5-3-6-10-19/h3-14,25H,15-16H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1
• InChIKey: FEKYYLISESYEKZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164256178
• PubChem CID: 1757430

CALCULATED PROPERTIES

• Acid pKa: 3.3480964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5844378
• LogD (pH = 7.4): 1.3060898
• Log P: 4.721557
• Molar Refractivity: 129.6341 cm^3
• Polarizability: 50.096478 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds