(2S)-4-methanesulfonyl-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase ID: 834970
• Molecular Formular: C14H17N3O5S2
• Molecular Mass: 371.43188
• Monoisotopic Mass: 371.06096266
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1[nH]nc(c1)c1ccc(s1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O5S2/c1-8-3-4-12(23-8)10-7-11(17-16-10)13(18)15-9(14(19)20)5-6-24(2,21)22/h3-4,7,9H,5-6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t9-/m0/s1
• InChIKey: BIZBAISLWNBXQJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methanesulfonyl-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-methanesulfonyl-2-{[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]formamido}butanoic acid
• Synonyms: (2S)-4-(methylsulfonyl)-2-({[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7557044
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5880737
• LogD (pH = 7.4): -3.1355681
• Log P: 0.15742369
• Molar Refractivity: 89.4847 cm^3
• Polarizability: 35.38872 Å^3
• Polar Surface Area: 129.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.17
• LOG S: -3.07
• Polar Surface Area: 129.22 Å^2
• Rotatable Bonds: 7