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

• ChemBase ID: 204364
• Molecular Formular: C31H26ClNO6S
• Molecular Mass: 576.05924
• Monoisotopic Mass: 575.11693624
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)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)CSCc1ccccc1
• InChI: InChI=1S/C31H26ClNO6S/c1-17-22-12-24-25(20-8-10-21(32)11-9-20)14-38-28(24)18(2)29(22)39-31(37)23(17)13-27(34)33-26(30(35)36)16-40-15-19-6-4-3-5-7-19/h3-12,14,26H,13,15-16H2,1-2H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: JUGFZRPZPYQNQP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260274
• PubChem CID: 1768524

CALCULATED PROPERTIES

• Acid pKa: 3.552544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.105077
• LogD (pH = 7.4): 2.6871657
• Log P: 6.0461836
• Molar Refractivity: 154.6139 cm^3
• Polarizability: 61.91488 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds