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

• ChemBase ID: 207421
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H23NO6S/c1-14-8-18(22-15(2)10-21(26)30-19(22)9-14)29-11-20(25)24-17(23(27)28)13-31-12-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,24,25)(H,27,28)/t17-/m0/s1
• InChIKey: JIRASXDGTYBKEL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263331
• PubChem CID: 1779709

CALCULATED PROPERTIES

• Acid pKa: 3.3591437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3096359
• LogD (pH = 7.4): 0.0233383
• Log P: 3.436225
• Molar Refractivity: 117.7561 cm^3
• Polarizability: 45.438072 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