(2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 205524
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-33-19-9-7-18(8-10-19)22-15-26(30)35-24-14-20(11-12-21(22)24)34-16-25(29)28-23(27(31)32)13-17-5-3-2-4-6-17/h2-12,14-15,23H,13,16H2,1H3,(H,28,29)(H,31,32)/t23-/m0/s1
• InChIKey: NEPMUWRCCGIWAW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261434
• PubChem CID: 1773566

CALCULATED PROPERTIES

• Acid pKa: 3.3938446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4055474
• LogD (pH = 7.4): 0.09454128
• Log P: 3.4990063
• Molar Refractivity: 136.0287 cm^3
• Polarizability: 49.019176 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds