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

• ChemBase ID: 205027
• Molecular Formular: C26H24ClNO6S
• Molecular Mass: 513.98986
• Monoisotopic Mass: 513.10128617
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClNO6S/c1-13-17-10-19-20(15-4-6-16(27)7-5-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-21(25(30)31)8-9-35-3/h4-7,10,12,21H,8-9,11H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: VPELPCJVXMKTIY-NRFANRHFSA-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}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164260937
• PubChem CID: 1771685

CALCULATED PROPERTIES

• Acid pKa: 3.4787323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6292422
• LogD (pH = 7.4): 1.2597269
• Log P: 4.641356
• Molar Refractivity: 134.6635 cm^3
• Polarizability: 54.166767 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds