(2S)-2-amino(2H3)butanedioic acid

• ChemBase ID: 136980
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: [C@@H](C(=O)O)(CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(^2H₃)butanedioic acid
• IUPAC Traditional name: (2S)-2-amino(^2H₃)butanedioic acid
• Synonyms: S)-2-Aminobutanedioic Acid-d3; (S)-Aminobutanedioic Acid-d3; L-(+)-Aspartic Acid-d3; L-Aminosuccinic Acid-d3; L-Asparagic Acid-d3; L-Asparaginic Acid-d3; NSC 3973-d3; NSC 79553-d3; L-Aspartic Acid-d3; L-Aspartic acid-2,3,3-d3; L-天冬氨酸-2,3,3-d3

Database IDs

• CAS Number: 3842-25-9
• MDL Number: MFCD00144564
• PubChem SID: 162231247; 24872512
• PubChem CID: 12308669

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Acid
• Apperance: White Solid
• Melting Point: >300 °C (dec.)(lit.); >300°C
• Optical Rotation: [α]25/D +25.0°, c = 2 in 5 M HCl
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 136.07 by atom % calculation
• Linear Formula: HO2CCD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 489980

Packaging
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 - A790023

Labelled analogue of L-Aspartic Acid, a non-essential amino acid found in food sources and dietary supplements. L-Aspartic Acid is one of the 20 proteinogenic amino acids; the building blocks of proteins. Its conjugate base L-aspartate is an excitatory ne

REFERENCES

• Ager, D.J. et al.: J. Mol. Catal. Enzym., 11, 199 (2001)
• Velisek, J. et al.: Cze. J. Food. Sci., 24, 1 (2001)
• Nagahama, M. et al.: Cell Tiss. Res., 318, 483 (2001)