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

• ChemBase ID: 592789
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: S(=O)(=O)(CC[C@H](NC(=O)c1cc(n2nccc2)ccc1)C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1)n1cccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H17N3O5S/c1-24(22,23)9-6-13(15(20)21)17-14(19)11-4-2-5-12(10-11)18-8-3-7-16-18/h2-5,7-8,10,13H,6,9H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1
• InChIKey: RCWMKBLSAOGASL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methanesulfonyl-2-{[3-(1H-pyrazol-1-yl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-methanesulfonyl-2-{[3-(pyrazol-1-yl)phenyl]formamido}butanoic acid
• Synonyms: (2S)-4-(methylsulfonyl)-2-{[3-(1H-pyrazol-1-yl)benzoyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.185088
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7479017
• LogD (pH = 7.4): -3.888546
• Log P: -0.62290883
• Molar Refractivity: 87.5711 cm^3
• Polarizability: 34.22689 Å^3
• Polar Surface Area: 118.36 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: -0.04
• LOG S: -3.04
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 7