(2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207099
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-3-17-11-22(27)31-23-15(2)20(10-9-18(17)23)30-12-21(26)25-19(24(28)29)14-32-13-16-7-5-4-6-8-16/h4-11,19H,3,12-14H2,1-2H3,(H,25,26)(H,28,29)/t19-/m0/s1
• InChIKey: QZEZKXQCQCKLAK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263009
• PubChem CID: 1778026

CALCULATED PROPERTIES

• Acid pKa: 3.5374331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9251348
• LogD (pH = 7.4): 0.5169273
• Log P: 3.8807936
• Molar Refractivity: 122.3571 cm^3
• Polarizability: 47.273773 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