methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 182005
• Molecular Formular: C24H25NO7S
• Molecular Mass: 471.5228
• Monoisotopic Mass: 471.13517315
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)OC)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C24H25NO7S/c1-15-23(32-16-7-5-4-6-8-16)22(27)18-10-9-17(13-20(18)31-15)30-14-21(26)25-19(11-12-33-3)24(28)29-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,26)/t19-/m1/s1
• InChIKey: YUOBVQYONHEPTA-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164237915
• PubChem CID: 16395336

CALCULATED PROPERTIES

• Acid pKa: 11.508511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0096965
• LogD (pH = 7.4): 3.009667
• Log P: 3.009697
• Molar Refractivity: 125.0375 cm^3
• Polarizability: 48.203457 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds