(2S,3R)-2-amino-3-hydroxy(1-13C)butanoic acid

• ChemBase ID: 135215
• Molecular Formular: C4H9NO3
• Molecular Mass: 120.11181484
• Monoisotopic Mass: 120.06159799
• SMILES: C[C@H]([C@@H]([13C](=O)O)N)O
• Canonical SMILES: C[C@H]([C@@H]([13C](=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i4+1
• InChIKey: AYFVYJQAPQTCCC-KOYMSRBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy(1-^1^3C)butanoic acid
• Synonyms: (2S,3R)-2-Amino-3-hydroxybutyric acid-1-13C; L-Threonine-1-13C; (S)-Threonine-13C; 2-Amino-3-hydroxybutyric Acid-13C; L-(-)-Threonine-13C; NSC 16589-13C; NSC 46701-13C; Threonin-13C; Threonine-13C; [R-(R*,S*)]-2-Amino-3-hydroxybutanoic Acid-13C; L-Threonine-13C

Database IDs

• CAS Number: 81202-08-6
• MDL Number: MFCD00144679
• PubChem SID: 162229490; 24881897
• PubChem CID: 16217531

CALCULATED PROPERTIES

• Acid pKa: 2.207432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• Molar Refractivity: 26.4598 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 120.10 by atom % calculation; mol wt 120.11 by atom % calculation
• Linear Formula: CH3CH(OH)CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 720518

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.

Sigma Aldrich - 605034

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 - T405502

The labelled L-enantiomer of Threonine. An essential amino acid for human development; last of the common amino acids to be discovered. Identified in oat protein.

REFERENCES

• LeMaster, D.M., et al.: J. Biol. Chem., 257, 1224 (1982)
• Ballevre, O., et al.: Anal. Biochem., 193, 212 (1982)
• Roufs, J.B., et al.: Med. Hypotheses, 34, 20 (1982)
• Blin, O., et al.: J. Neurol., 239, 79 (1982)