3-[2-butyl-1-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)-1H-imidazol-5-yl]-2-[(thiophen-2-yl)methyl]prop-2-enoic acid

• ChemBase ID: 798513
• Molecular Formular: C24H26N2O6S2
• Molecular Mass: 502.60304
• Monoisotopic Mass: 502.12322856
• SMILES: CS(=O)(=O)OC(=O)c1ccc(cc1)Cn1c(ncc1C=C(Cc1sccc1)C(=O)O)CCCC
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OS(=O)(=O)C)C=C(C(=O)O)Cc1cccs1
• InChI: InChI=1S/C24H26N2O6S2/c1-3-4-7-22-25-15-20(13-19(23(27)28)14-21-6-5-12-33-21)26(22)16-17-8-10-18(11-9-17)24(29)32-34(2,30)31/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,27,28)
• InChIKey: YOAXSEIVZNOHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-butyl-1-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)-1H-imidazol-5-yl]-2-[(thiophen-2-yl)methyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-butyl-3-({4-[(methanesulfonyloxy)carbonyl]phenyl}methyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
• Synonyms: 4-((2-butyl-5-(2-carboxy-3-thiophen-2-yl-prop-1-enyl)-imidazol-1-yl)methyl)benzoic acid mesylate

Database IDs

• CAS Number: 144143-96-4

CALCULATED PROPERTIES

• Acid pKa: 3.969701
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.449794
• LogD (pH = 7.4): 2.8693843
• Log P: 3.475868
• Molar Refractivity: 130.0636 cm^3
• Polarizability: 50.407272 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%