4-methanesulfonyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}butanoic acid

• ChemBase ID: 339544
• Molecular Formular: C13H20N2O5S2
• Molecular Mass: 348.4383
• Monoisotopic Mass: 348.08136375
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1sc(nc1C)C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H20N2O5S2/c1-7(2)12-14-8(3)10(21-12)11(16)15-9(13(17)18)5-6-22(4,19)20/h7,9H,5-6H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: KQCHQUKXHFGZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}butanoic acid
• IUPAC Traditional name: 2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: 2-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.702393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0395873
• LogD (pH = 7.4): -3.5420265
• Log P: -0.23365673
• Molar Refractivity: 82.4355 cm^3
• Polarizability: 32.278267 Å^3
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -3.3
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7