(2S)-2-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-methylpentanamide

• ChemBase ID: 608522
• Molecular Formular: C11H20N6O2
• Molecular Mass: 268.3155
• Monoisotopic Mass: 268.16477391
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C11H20N6O2/c1-7(2)5-8(10(13)18)14-11(19)9-6-17(4-3-12)16-15-9/h6-8H,3-5,12H2,1-2H3,(H2,13,18)(H,14,19)/t8-/m0/s1
• InChIKey: VIFFDWRXVMPBPU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[1-(2-aminoethyl)-1,2,3-triazol-4-yl]formamido}-4-methylpentanamide
• Synonyms: N~2~-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.793853
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8226378
• LogD (pH = 7.4): -2.9945827
• Log P: -0.822672
• Molar Refractivity: 80.9456 cm^3
• Polarizability: 26.577984 Å^3
• Polar Surface Area: 128.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -1.37
• Polar Surface Area: 128.92 Å^2
• Rotatable Bonds: 7