2-amino-3-sulfanyl(3-13C)propanoic acid

• ChemBase ID: 165320
• Molecular Formular: C3H7NO2S
• Molecular Mass: 122.15083484
• Monoisotopic Mass: 122.02310431
• SMILES: S[13CH2]C(N)C(=O)O
• Canonical SMILES: NC(C(=O)O)[13CH2]S
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/i1+1
• InChIKey: XUJNEKJLAYXESH-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-sulfanyl(3-^1^3C)propanoic acid
• IUPAC Traditional name: 2-amino-3-sulfanyl(3-^1^3C)propanoic acid
• Synonyms: Cysteine-3-13C; DL-Cysteine-3-13C; (+/-)-Cysteine-3-13C; NSC 63864-3-13C; DL-Cysteine-3-13C

Database IDs

• CAS Number: 150146-94-4
• PubChem SID: 162259453
• PubChem CID: 71315145

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C995017

Labelled Cysteine (C995015). Cysteine is a non-essential amino acid that can be synthesized by the human body under normal physiological conditions if a sufficient quantity of methionine is available. Cysteine is commonly used as a precursor in the food a

REFERENCES

• Hui, N. et al.: Meat Sci. Appl., 74 (2001)
• Kiviharju, K. et al.: J. Biotechnol., 117, 299 (2001)
• Pecivova, P. et al.: J. Sci. Food Agric., 90, 1681 (2001)