(2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 204761
• Molecular Formular: C23H22ClNO6S
• Molecular Mass: 475.94188
• Monoisotopic Mass: 475.08563611
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C23H22ClNO6S/c1-13-15-8-17(24)20(30-2)10-19(15)31-23(29)16(13)9-21(26)25-18(22(27)28)12-32-11-14-6-4-3-5-7-14/h3-8,10,18H,9,11-12H2,1-2H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: OZOSXSGIJAJOAC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164260671
• PubChem CID: 1770285

CALCULATED PROPERTIES

• Acid pKa: 3.4365506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5161585
• LogD (pH = 7.4): 0.1753583
• Log P: 3.5687423
• Molar Refractivity: 122.0586 cm^3
• Polarizability: 47.434315 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