(2S,3S)-3-methyl-2-({[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]carbamoyl}amino)pentanamide

• ChemBase ID: 506352
• Molecular Formular: C12H22N6O2
• Molecular Mass: 282.34208
• Monoisotopic Mass: 282.18042397
• SMILES: n1nc(cn1C(C)C)NC(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)Nc1nnn(c1)C(C)C)C
• InChI: InChI=1S/C12H22N6O2/c1-5-8(4)10(11(13)19)15-12(20)14-9-6-18(7(2)3)17-16-9/h6-8,10H,5H2,1-4H3,(H2,13,19)(H2,14,15,20)/t8-,10-/m0/s1
• InChIKey: MZQGMZJFWCMLTJ-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-({[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]carbamoyl}amino)pentanamide
• IUPAC Traditional name: (2S,3S)-2-{[(1-isopropyl-1,2,3-triazol-4-yl)carbamoyl]amino}-3-methylpentanamide
• Synonyms: N~2~-{[(1-isopropyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.89693
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0877784
• LogD (pH = 7.4): 1.0876489
• Log P: 1.0877802
• Molar Refractivity: 87.233 cm^3
• Polarizability: 28.22426 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.42
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6