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

• ChemBase ID: 159880
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C([C@@H](C(=O)O)N)C
• Canonical SMILES: CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: QWCKQJZIFLGMSD-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(4,4,4-^2H₃)butanoic acid
• IUPAC Traditional name: (2S)-2-amino(4,4,4-^2H₃)butanoic acid
• Synonyms: (2S)-2-Aminobutanoic Acid-d3; (S)-(+)-α-2-Aminobutyric Acid-d3; H-2-ABU-OH-d3; L-α-2-Aminobutyric Acid-d3; L-Butyrine-d3; L-Ethylglycine-d3; LH-L-ABU-OH-d3; NSC 97060-d3; L-Aminobutyric Acid-d3

Database IDs

• CAS Number: 929202-07-3
• PubChem SID: 162254015
• PubChem CID: 11966099

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: Dimethyl Sulfoxide; Water
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A602932

Receptor antagonist.

REFERENCES

• Porter, D.J.T., et al.: Biochem. Pharmacol., 50, 1475 (1995)