(3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 218668
• Molecular Formular: C23H24ClNO7
• Molecular Mass: 461.89216
• Monoisotopic Mass: 461.12412979
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC[C@H](CC(=O)O)c1ccc(cc1)Cl)(C)C
• Canonical SMILES: O=C(NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C23H24ClNO7/c1-23(2)10-18(27)22-17(26)8-16(9-19(22)32-23)31-12-20(28)25-11-14(7-21(29)30)13-3-5-15(24)6-4-13/h3-6,8-9,14,26H,7,10-12H2,1-2H3,(H,25,28)(H,29,30)
• InChIKey: FDRVVAVFTDUHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: (3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164274578
• PubChem CID: 16408621

CALCULATED PROPERTIES

• Acid pKa: 3.8750682
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.568922
• LogD (pH = 7.4): -0.02905482
• Log P: 3.1986744
• Molar Refractivity: 116.2793 cm^3
• Polarizability: 45.16296 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds