(2S)-2-amino-4-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid

• ChemBase ID: 686537
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1n(c(nc1c1ccccc1)CC[C@@H](C(=O)O)N)C(C)(C)C
• Canonical SMILES: N[C@H](C(=O)O)CCc1nc(nn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)20-13(10-9-12(17)15(21)22)18-14(19-20)11-7-5-4-6-8-11/h4-8,12H,9-10,17H2,1-3H3,(H,21,22)/t12-/m0/s1
• InChIKey: PVTROVFRGNMCOE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
• Synonyms: (2S)-2-amino-4-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2427528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09461622
• LogD (pH = 7.4): -0.09744159
• Log P: -0.09456584
• Molar Refractivity: 106.4369 cm^3
• Polarizability: 33.21389 Å^3
• Polar Surface Area: 94.03 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: 2.69
• LOG S: -5.77
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6