(2R)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

• ChemBase ID: 2941
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: CC(C)C[C@@H](n1cc(CN)nn1)C(=O)O
• Canonical SMILES: NCc1nnn(c1)[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m1/s1
• InChIKey: IAMZCZOWEDXWHW-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[4-(aminomethyl)-1,2,3-triazol-1-yl]-4-methylpentanoic acid
• Synonyms: (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

Database IDs

• PubChem SID: 160966388; 46505093
• PubChem CID: 17754191

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.492469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7370886
• LogD (pH = 7.4): -1.7876467
• Log P: -1.7362769
• Molar Refractivity: 65.5217 cm^3
• Polarizability: 21.240639 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.91
• LOG S: -1.57
• Solubility (Water): 5.75e+00 g/l

DETAILS

DrugBank - DB03244

Drug information: experimental