methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-methylbutanoate

• ChemBase ID: 702924
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: n1c([nH]nc1CC)SCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C12H20N4O3S/c1-5-8-13-12(16-15-8)20-6-9(17)14-10(7(2)3)11(18)19-4/h7,10H,5-6H2,1-4H3,(H,14,17)(H,13,15,16)/t10-/m0/s1
• InChIKey: NCRYMUKMCAITKF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylbutanoate
• Synonyms: methyl (2S)-2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-3-methylbutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7755103
• LogD (pH = 7.4): 1.7201679
• Log P: 1.7762773
• Molar Refractivity: 77.6973 cm^3
• Polarizability: 29.721893 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.08
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8