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

• ChemBase ID: 207674
• 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)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H27NO7/c1-5-14(2)23(25(29)30)26-21(27)13-32-20-11-10-18-19(12-22(28)33-24(18)15(20)3)16-6-8-17(31-4)9-7-16/h6-12,14,23H,5,13H2,1-4H3,(H,26,27)(H,29,30)/t14-,23+/m1/s1
• InChIKey: MYPBMKRYFCAMOK-FATZIPQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263584
• PubChem CID: 1780551

CALCULATED PROPERTIES

• Acid pKa: 3.5252295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7207588
• LogD (pH = 7.4): 0.32046786
• Log P: 3.6881652
• Molar Refractivity: 130.0475 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