3-amino-2-(2H3)methylpropanoic acid hydrochloride

• ChemBase ID: 160184
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: NCC(C)C(=O)O.Cl
• Canonical SMILES: CC(C(=O)O)CN.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H
• InChIKey: CGGBOMJVYQTWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(^2H₃)methylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-(^2H₃)methylpropanoic acid hydrochloride
• Synonyms: 3-Amino-2-(methyl-d3)propanoic Acid Hydrochloride; 3-Amino-2-(methyl-d3)propanoic Acid-d3 Hydrochloride; 2-(Methyl-d3)-β-alanine-d3 Hydrochloride; (±)-3-Aminoisobutyric-d3 Acid Hydrochloride; DL-β-Aminoisobutyric-d3 Acid Hydrochloride; rac-3-Aminoisobutyric Acid-d3 Hydrochloride

Database IDs

• PubChem SID: 162254319
• PubChem CID: 71313267

CALCULATED PROPERTIES

• Acid pKa: 4.174954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• Molar Refractivity: 25.2773 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A611587

Labelled 3-Aminoisobutyric Acid (A611585). Substituted β-alanines. Used for preparation and isolation of D(-)-β-aminoisobutyric acid.

REFERENCES

• Kakimoto, Y., et al.: J. Biol. Chem., 236, 3288 (1961)