(2S)-2-amino(4,4,4-2H3)butanamide hydrochloride

• ChemBase ID: 159879
• Molecular Formular: C4H11ClN2O
• Molecular Mass: 138.59594
• Monoisotopic Mass: 138.05599066
• SMILES: NC(=O)[C@H](CC)N.Cl
• Canonical SMILES: CC[C@@H](C(=O)N)N.Cl
• InChI: InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1
• InChIKey: HDBMIDJFXOYCGK-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(4,4,4-^2H₃)butanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino(4,4,4-^2H₃)butanamide hydrochloride
• Synonyms: (S)-2-Aminobutanamide-d3 Monohydrochloride; (S)-2-Aminobutyramide-d3 Hydrochloride

Database IDs

• PubChem SID: 162254014
• PubChem CID: 46780218

CALCULATED PROPERTIES

• Acid pKa: 16.56526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5550458
• LogD (pH = 7.4): -1.9505231
• Log P: -0.8631315
• Molar Refractivity: 26.8435 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true