(2S,3S)-2-amino-3-methylpentanamide hydrochloride

• ChemBase ID: 119977
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)([C@@H](N)[C@H](CC)C)N.Cl
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)N)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-3-4(2)5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H2,8,9);1H/t4-,5-;/m0./s1
• InChIKey: SAOZPTBFWAEJQL-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methylpentanamide hydrochloride
• IUPAC Traditional name: (2S,3S)-2-amino-3-methylpentanamide hydrochloride
• Synonyms: (2S,3S)-2-amino-3-methylpentanamide hydrochloride; L-Isoleucinamide hydrochloride

Database IDs

• CAS Number: 10466-56-5
• MDL Number: MFCD00058476
• PubChem SID: 162108049; 24896079
• PubChem CID: 16219521

CALCULATED PROPERTIES

• Acid pKa: 16.687603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.776255
• LogD (pH = 7.4): -1.1942484
• Log P: -0.05359004
• Molar Refractivity: 35.9161 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.105

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H14N2O · HCl