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

• ChemBase ID: 204216
• Molecular Formular: C27H23NO6S
• Molecular Mass: 489.53962
• Monoisotopic Mass: 489.12460846
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H23NO6S/c29-25(28-23(27(31)32)17-35-16-18-7-3-1-4-8-18)15-33-20-11-12-21-22(19-9-5-2-6-10-19)14-26(30)34-24(21)13-20/h1-14,23H,15-17H2,(H,28,29)(H,31,32)/t23-/m0/s1
• InChIKey: FEFWORFIBASLJE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260126
• PubChem CID: 1768150

CALCULATED PROPERTIES

• Acid pKa: 3.430621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9983428
• LogD (pH = 7.4): 0.66163516
• Log P: 4.0566077
• Molar Refractivity: 141.9856 cm^3
• Polarizability: 51.39283 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