(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 204069
• Molecular Formular: C24H25NO7S
• Molecular Mass: 471.5228
• Monoisotopic Mass: 471.13517315
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C24H25NO7S/c1-14-20(31-13-21(26)25-19(24(28)29)10-11-33-3)9-8-17-18(12-22(27)32-23(14)17)15-4-6-16(30-2)7-5-15/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,26)(H,28,29)/t19-/m0/s1
• InChIKey: NBEFBTOCGAUADP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164259979
• PubChem CID: 1767683

CALCULATED PROPERTIES

• Acid pKa: 3.4418626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9600386
• LogD (pH = 7.4): -0.38441908
• Log P: 3.0075297
• Molar Refractivity: 133.5396 cm^3
• Polarizability: 47.964867 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