(2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207459
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C24H25NO6S/c1-3-17-11-22(27)31-20-10-15(2)9-19(23(17)20)30-12-21(26)25-18(24(28)29)14-32-13-16-7-5-4-6-8-16/h4-11,18H,3,12-14H2,1-2H3,(H,25,26)(H,28,29)/t18-/m0/s1
• InChIKey: OCLCWAFCRIVZTE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263369
• PubChem CID: 1779802

CALCULATED PROPERTIES

• Acid pKa: 3.3582532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7533554
• LogD (pH = 7.4): 0.46769762
• Log P: 3.8807936
• Molar Refractivity: 122.3571 cm^3
• Polarizability: 47.273838 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds