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

• ChemBase ID: 201811
• Molecular Formular: C30H25NO6S
• Molecular Mass: 527.5876
• Monoisotopic Mass: 527.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C30H25NO6S/c1-18-21-12-23-24(20-10-6-3-7-11-20)15-36-26(23)14-27(21)37-30(35)22(18)13-28(32)31-25(29(33)34)17-38-16-19-8-4-2-5-9-19/h2-12,14-15,25H,13,16-17H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: CIEQEAWVVXCIFB-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257721
• PubChem CID: 1762233

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.5417628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9772267
• LogD (pH = 7.4): 1.5662297
• Log P: 4.9287176
• Molar Refractivity: 144.7679 cm^3
• Polarizability: 58.29451 Å^3
• Polar Surface Area: 105.84 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds