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

• ChemBase ID: 204763
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-2-6-17-11-23(27)31-21-12-18(9-10-19(17)21)30-13-22(26)25-20(24(28)29)15-32-14-16-7-4-3-5-8-16/h3-5,7-12,20H,2,6,13-15H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1
• InChIKey: SAKKCIKOSJZHCJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260673
• PubChem CID: 1770290

CALCULATED PROPERTIES

• Acid pKa: 3.4420326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7646127
• LogD (pH = 7.4): 0.4200373
• Log P: 3.811941
• Molar Refractivity: 121.9169 cm^3
• Polarizability: 47.347084 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds