(2R)-3-(methylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 207410
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6S/c1-13-17-10-19-22(16-8-6-5-7-9-16)15(3)32-24(19)14(2)23(17)33-26(31)18(13)11-21(28)27-20(12-34-4)25(29)30/h5-10,20H,11-12H2,1-4H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: XZPVIMICHLXINY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164263320
• PubChem CID: 1779689

CALCULATED PROPERTIES

• Acid pKa: 3.3976264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.93116
• LogD (pH = 7.4): 0.6174902
• Log P: 4.021005
• Molar Refractivity: 130.297 cm^3
• Polarizability: 52.21901 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds