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

• ChemBase ID: 204298
• Molecular Formular: C31H27NO6S
• Molecular Mass: 541.61418
• Monoisotopic Mass: 541.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C31H27NO6S/c1-18-22-13-24-27(37-19(2)29(24)21-11-7-4-8-12-21)15-26(22)38-31(36)23(18)14-28(33)32-25(30(34)35)17-39-16-20-9-5-3-6-10-20/h3-13,15,25H,14,16-17H2,1-2H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: JZVDHCZUYNWEOZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260208
• PubChem CID: 1768344

CALCULATED PROPERTIES

• Acid pKa: 3.5444183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1793451
• LogD (pH = 7.4): 1.7666402
• Log P: 5.128279
• Molar Refractivity: 149.9176 cm^3
• Polarizability: 60.057816 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