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

• ChemBase ID: 204782
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C24H25NO7/c1-14(2)10-20(24(28)29)25-22(26)13-31-17-8-9-18-19(12-23(27)32-21(18)11-17)15-4-6-16(30-3)7-5-15/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,25,26)(H,28,29)/t20-/m0/s1
• InChIKey: YLEDYFTXVFSBPQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260692
• PubChem CID: 1770352

CALCULATED PROPERTIES

• Acid pKa: 3.4068441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0157623
• LogD (pH = 7.4): -0.30438662
• Log P: 3.09679
• Molar Refractivity: 125.0833 cm^3
• Polarizability: 44.972443 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