(2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207714
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC)C)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-14-17-9-10-20(30-12-21(26)25-19(13-32-3)23(27)28)15(2)22(17)31-24(29)18(14)11-16-7-5-4-6-8-16/h4-10,19H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: GVWQODXQDPMMQQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164263624
• PubChem CID: 1780679

CALCULATED PROPERTIES

• Acid pKa: 3.3611424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6647698
• LogD (pH = 7.4): 0.3770367
• Log P: 3.789453
• Molar Refractivity: 122.1474 cm^3
• Polarizability: 47.271816 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