(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 201993
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-14-17-9-10-20(30-3)15(2)22(17)31-24(29)18(14)11-21(26)25-19(23(27)28)13-32-12-16-7-5-4-6-8-16/h4-10,19H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: DHMQBSXCAJTWSQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164257903
• PubChem CID: 1762717

CALCULATED PROPERTIES

• Acid pKa: 3.5378122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5228244
• LogD (pH = 7.4): 0.11437415
• Log P: 3.4781191
• Molar Refractivity: 122.295 cm^3
• Polarizability: 47.274075 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