(2R)-3-(benzylsulfanyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 207148
• Molecular Formular: C25H25NO6S
• Molecular Mass: 467.5341
• Monoisotopic Mass: 467.14025853
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H25NO6S/c1-15-10-20(23-17-8-5-9-18(17)25(30)32-21(23)11-15)31-12-22(27)26-19(24(28)29)14-33-13-16-6-3-2-4-7-16/h2-4,6-7,10-11,19H,5,8-9,12-14H2,1H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: QZAXRSTZJDCHEB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263058
• PubChem CID: 1778187

CALCULATED PROPERTIES

• Acid pKa: 3.3563008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6833186
• LogD (pH = 7.4): 0.39906406
• Log P: 3.8126183
• Molar Refractivity: 124.912 cm^3
• Polarizability: 48.3889 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds