2-amino(4,4,4-2H3)butanoic acid

• ChemBase ID: 159881
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(C(C(=O)O)N)C
• Canonical SMILES: CCC(C(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(4,4,4-^2H₃)butanoic acid
• IUPAC Traditional name: 2-amino(4,4,4-^2H₃)butanoic acid
• Synonyms: (+/-)-2-Aminobutanoic Acid-d3; (+/-)-α-Aminobutyric Acid-d3; DL-α-2-Aminobutyric Acid-d3; DL-Butyrine-d3; DL-Ethylglycine-d3; Homoalanine; NSC 3251-d3; rac-2-Aminobutyric Acid-d3

Database IDs

• CAS Number: 1219373-19-9
• PubChem SID: 162254016
• PubChem CID: 46780220

CALCULATED PROPERTIES

• Acid pKa: 2.615755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3183894
• LogD (pH = 7.4): -2.3208885
• Log P: -2.3181498
• Molar Refractivity: 25.0213 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A602937

A descriptor amino acid QSARs peptide.

REFERENCES

• Kidera, A., et al.: J. Protein Chem., 4, 23 (1985)
• Hellberg, S., et al.: J. Med. Chem., 30, 1126 (1985)
• Atkins, J., et al.: Science, 296, 1409 (2002)