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

• ChemBase ID: 207154
• Molecular Formular: C22H20ClNO6S
• Molecular Mass: 461.9153
• Monoisotopic Mass: 461.06998605
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C22H20ClNO6S/c1-12-14-7-16(23)18(25)9-19(14)30-22(29)15(12)8-20(26)24-17(21(27)28)11-31-10-13-5-3-2-4-6-13/h2-7,9,17,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)/t17-/m0/s1
• InChIKey: LKUCMBCSRHWARF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263064
• PubChem CID: 6851297

CALCULATED PROPERTIES

• Acid pKa: 3.4397159
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2977716
• LogD (pH = 7.4): -1.136391
• Log P: 3.4228482
• Molar Refractivity: 117.5763 cm^3
• Polarizability: 45.533146 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds