2-{5-[(1S)-1-acetamido-3-methylbutyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 319599
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: n1(c(nc(n1)C)[C@@H](NC(=O)C)CC(C)C)CC(=O)O
• Canonical SMILES: CC(C[C@@H](c1nc(nn1CC(=O)O)C)NC(=O)C)C
• InChI: InChI=1S/C12H20N4O3/c1-7(2)5-10(14-9(4)17)12-13-8(3)15-16(12)6-11(18)19/h7,10H,5-6H2,1-4H3,(H,14,17)(H,18,19)/t10-/m0/s1
• InChIKey: FPRCXWXGIACJHX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S)-1-acetamido-3-methylbutyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(1S)-1-acetamido-3-methylbutyl]-3-methyl-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[(1S)-1-(acetylamino)-3-methylbutyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8281424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0448393
• LogD (pH = 7.4): -2.6481576
• Log P: 0.6335847
• Molar Refractivity: 80.2562 cm^3
• Polarizability: 26.40417 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -2.54
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6