(2S)-2-acetamido-4-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]pentanamide

• ChemBase ID: 739833
• Molecular Formular: C11H19N5O3
• Molecular Mass: 269.30026
• Monoisotopic Mass: 269.14878949
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)NC(=O)C)C
• InChI: InChI=1S/C11H19N5O3/c1-6(2)4-8(13-7(3)17)10(18)12-5-9-14-11(19)16-15-9/h6,8H,4-5H2,1-3H3,(H,12,18)(H,13,17)(H2,14,15,16,19)/t8-/m0/s1
• InChIKey: YLBKYBPFJWFQDS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]pentanamide
• IUPAC Traditional name: (2S)-2-acetamido-4-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pentanamide
• Synonyms: N~2~-acetyl-N~1~-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413745
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.94804007
• LogD (pH = 7.4): -0.98455966
• Log P: -0.9475505
• Molar Refractivity: 66.9401 cm^3
• Polarizability: 25.884352 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.1
• LOG S: -1.53
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 6