(2S)-2-amino(2H4)propanoic acid

• ChemBase ID: 150514
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: [C@@H](C(=O)O)(C)N
• Canonical SMILES: C[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(^2H₄)propanoic acid
• IUPAC Traditional name: (2S)-2-amino(^2H₄)propanoic acid
• Synonyms: L-Alanine-2,3,3,3-d4; (2S)-2-Aminopropanoic Acid-d4; (S)-(+)-Alanine-d4; (S)-2-Aminopropanoic Acid-d4; (S)-Alanine-d4; L-(+)-Alanine-d4; L-2-Aminopropanoic Acid-d4; L-2-Aminopropionic Acid-d4; L-α-Alanine-d4; L-α-Aminopropionic Acid-d4; Lactamine-d4; NSC 206315-d4; α-Alanine-d4; α-Aminopropionic Acid-d4; L-Alanine-d4; L-丙氨酸-2,3,3,3-d4

Database IDs

• CAS Number: 18806-29-6
• MDL Number: MFCD00084109
• PubChem SID: 162244675; 24872142
• PubChem CID: 12205373

CALCULATED PROPERTIES

• Acid pKa: 2.4748974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.840927
• LogD (pH = 7.4): -2.843974
• Log P: -2.840788
• Molar Refractivity: 20.4973 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >250°C (dec.); 314.5 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +14.5°, c = 2 in 1 M HCl
• Mass Shift: M+4

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 93.04 by atom % calculation
• Linear Formula: CD3CD(NH2)CO2H

DETAILS

Sigma Aldrich - 485845

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A481502

Labelled L-alanine used to make in-vivo measurement of glucose and alanine metabolism in studies of patients with diabetes. L-Alanine is a non-essential amino acid for human development. L-Alanine is one of the 20 amino acids encoded by the genetic code

REFERENCES

• Bier, D.M. et al.: Diabetes, 26, 1005 (1977)
• Capaldo, B. et al.: J. Clin. Endocrinol. Metab., 71, 1220 (1977)
• Giacca, A. et al.: Diabetes, 47, 1763 (1977)