(2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 194944
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-15-18-9-8-17(30-14-22(26)25-20(23(27)28)10-11-32-2)13-21(18)31-24(29)19(15)12-16-6-4-3-5-7-16/h3-9,13,20H,10-12,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: NNHPAXDGGSLXOK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164250854
• PubChem CID: 1798497

CALCULATED PROPERTIES

• Acid pKa: 3.3314192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3389006
• LogD (pH = 7.4): 0.07264325
• Log P: 3.4918988
• Molar Refractivity: 121.8176 cm^3
• Polarizability: 47.34448 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds