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

• ChemBase ID: 207038
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H25NO7/c1-13(2)22(24(28)29)25-20(26)12-31-19-10-9-17-18(11-21(27)32-23(17)14(19)3)15-5-7-16(30-4)8-6-15/h5-11,13,22H,12H2,1-4H3,(H,25,26)(H,28,29)/t22-/m0/s1
• InChIKey: DPQHNJLHTLDZFE-QFIPXVFZSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262948
• PubChem CID: 1777849

CALCULATED PROPERTIES

• Acid pKa: 3.4475994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2016058
• LogD (pH = 7.4): -0.14678808
• Log P: 3.2435966
• Molar Refractivity: 125.4465 cm^3
• Polarizability: 44.899776 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