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

• ChemBase ID: 204525
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H21NO7/c1-32-18-9-7-16(8-10-18)21-14-24(29)34-22-13-19(11-12-20(21)22)33-15-23(28)27-25(26(30)31)17-5-3-2-4-6-17/h2-14,25H,15H2,1H3,(H,27,28)(H,30,31)/t25-/m0/s1
• InChIKey: PHZWWOLPNCUKGT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260435
• PubChem CID: 1768965

CALCULATED PROPERTIES

• Acid pKa: 3.2204676
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9523006
• LogD (pH = 7.4): -0.23143719
• Log P: 3.210345
• Molar Refractivity: 131.2737 cm^3
• Polarizability: 47.179058 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds