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

• ChemBase ID: 205684
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C25H27NO7/c1-14(2)11-20(25(29)30)26-22(27)13-32-21-10-9-18-19(12-23(28)33-24(18)15(21)3)16-5-7-17(31-4)8-6-16/h5-10,12,14,20H,11,13H2,1-4H3,(H,26,27)(H,29,30)/t20-/m0/s1
• InChIKey: KAUDXAIMFIYTTL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261594
• PubChem CID: 1774561

CALCULATED PROPERTIES

• Acid pKa: 3.5289278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6463647
• LogD (pH = 7.4): 0.24366778
• Log P: 3.6102116
• Molar Refractivity: 130.1245 cm^3
• Polarizability: 46.73409 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