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

• ChemBase ID: 221557
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H25NO8/c1-13(2)21(24(28)29)25-20(26)12-31-15-9-10-16-19(11-15)32-14(3)23(22(16)27)33-18-8-6-5-7-17(18)30-4/h5-11,13,21H,12H2,1-4H3,(H,25,26)(H,28,29)/t21-/m1/s1
• InChIKey: KSCFUJJKXOYENQ-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164277467
• PubChem CID: 29147657

CALCULATED PROPERTIES

• Acid pKa: 3.195101
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.66030496
• LogD (pH = 7.4): -0.50410455
• Log P: 2.9421985
• Molar Refractivity: 118.6385 cm^3
• Polarizability: 45.602913 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds