(2S)-2-amino-N,3-dimethylbutanamide hydrochloride

• ChemBase ID: 49221
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)([C@@H](N)C(C)C)NC.Cl
• Canonical SMILES: CNC(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-4(2)5(7)6(9)8-3;/h4-5H,7H2,1-3H3,(H,8,9);1H/t5-;/m0./s1
• InChIKey: PPEBJEOKRFEESV-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N,3-dimethylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N,3-dimethylbutanamide hydrochloride
• Synonyms: 2-Amino-N,3-dimethylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562338
• PubChem SID: 162053984
• PubChem CID: 20598795

CALCULATED PROPERTIES

• Acid pKa: 16.241621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9976475
• LogD (pH = 7.4): -1.41604
• Log P: -0.27448264
• Molar Refractivity: 36.2118 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false