(2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylbutanoic acid

• ChemBase ID: 206150
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H24ClNO6/c1-12(2)22(25(30)31)28-21(29)10-18-13(3)17-9-19-20(15-5-7-16(27)8-6-15)11-33-23(19)14(4)24(17)34-26(18)32/h5-9,11-12,22H,10H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: HCVJTPGPAUQTBA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262060
• PubChem CID: 1806952

CALCULATED PROPERTIES

• Acid pKa: 3.4894574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8756106
• LogD (pH = 7.4): 1.4989144
• Log P: 4.877423
• Molar Refractivity: 126.5704 cm^3
• Polarizability: 51.104008 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds