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

• ChemBase ID: 194686
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-21-13-12-20(15-23(21)34-27(32)22(17)14-18-8-4-2-5-9-18)33-16-24(29)28-25(26(30)31)19-10-6-3-7-11-19/h2-13,15,25H,14,16H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
• InChIKey: DVBYJMDAOLXRQB-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250596
• PubChem CID: 1748356

CALCULATED PROPERTIES

• Acid pKa: 3.2317297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9607012
• LogD (pH = 7.4): 0.7684361
• Log P: 4.2081356
• Molar Refractivity: 124.5929 cm^3
• Polarizability: 48.33149 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