(2R)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 209413
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C25H23NO6S/c1-13-4-6-15(7-5-13)19-11-31-21-10-22-16(8-18(19)21)14(2)17(25(30)32-22)9-23(27)26-20(12-33-3)24(28)29/h4-8,10-11,20H,9,12H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: KEHLBVJGSLAFMD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265323
• PubChem CID: 1786542

CALCULATED PROPERTIES

• Acid pKa: 3.3810234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7157335
• LogD (pH = 7.4): 0.41380894
• Log P: 3.821444
• Molar Refractivity: 125.1473 cm^3
• Polarizability: 50.454853 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