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

• ChemBase ID: 206394
• Molecular Formular: C24H25NO7S
• Molecular Mass: 471.5228
• Monoisotopic Mass: 471.13517315
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C24H25NO7S/c1-14-16-9-20(30-2)21(31-3)11-19(16)32-24(29)17(14)10-22(26)25-18(23(27)28)13-33-12-15-7-5-4-6-8-15/h4-9,11,18H,10,12-13H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: ZCEIFXHLZNBBOE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262304
• PubChem CID: 1807616

CALCULATED PROPERTIES

• Acid pKa: 3.4403887
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7581212
• LogD (pH = 7.4): -0.58532137
• Log P: 2.8070264
• Molar Refractivity: 123.717 cm^3
• Polarizability: 48.050224 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds