(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 205698
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-17-24(35-16-25(30)29-23(28(32)33)14-18-6-4-3-5-7-18)13-12-21-22(15-26(31)36-27(17)21)19-8-10-20(34-2)11-9-19/h3-13,15,23H,14,16H2,1-2H3,(H,29,30)(H,32,33)/t23-/m0/s1
• InChIKey: XFWSAKIPUCGUJZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261608
• PubChem CID: 1774586

CALCULATED PROPERTIES

• Acid pKa: 3.501832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0225143
• LogD (pH = 7.4): 0.6375889
• Log P: 4.012428
• Molar Refractivity: 141.0699 cm^3
• Polarizability: 50.782658 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