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

• ChemBase ID: 206142
• Molecular Formular: C30H24ClNO6
• Molecular Mass: 529.96766
• Monoisotopic Mass: 529.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C30H24ClNO6/c1-16-21-13-23-24(19-8-10-20(31)11-9-19)15-37-27(23)17(2)28(21)38-30(36)22(16)14-26(33)32-25(29(34)35)12-18-6-4-3-5-7-18/h3-11,13,15,25H,12,14H2,1-2H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: NRBQYDIPDIGVRZ-VWLOTQADSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164262052
• PubChem CID: 1806926

CALCULATED PROPERTIES

• Acid pKa: 3.5348551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6881118
• LogD (pH = 7.4): 2.2815733
• Log P: 5.6462536
• Molar Refractivity: 142.1938 cm^3
• Polarizability: 57.01053 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds