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

• ChemBase ID: 204745
• 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)[C@@H](CC)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H25NO7/c1-4-14(2)23(24(28)29)25-21(26)13-31-17-9-10-18-19(12-22(27)32-20(18)11-17)15-5-7-16(30-3)8-6-15/h5-12,14,23H,4,13H2,1-3H3,(H,25,26)(H,28,29)/t14-,23+/m1/s1
• InChIKey: KARWALLNPOBDDX-FATZIPQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260655
• PubChem CID: 1770217

CALCULATED PROPERTIES

• Acid pKa: 3.4031458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0901784
• LogD (pH = 7.4): -0.22737609
• Log P: 3.174744
• Molar Refractivity: 125.0063 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