(2R)-2-amino-3-sulfanyl(2H3)propanoic acid

• ChemBase ID: 165319
• Molecular Formular: C3H7NO2S
• Molecular Mass: 122.1515889
• Monoisotopic Mass: 122.01678436
• SMILES: SC[C@H]([15NH2])C(=O)O
• Canonical SMILES: [15NH2][C@H](C(=O)O)CS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/i4+1
• InChIKey: XUJNEKJLAYXESH-GZPBOPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfanyl(^2H₃)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-sulfanyl(^2H₃)propanoic acid
• Synonyms: (R)-2-Amino-3-mercaptopropanoic Acid-15N,d3; (R)-Cysteine-15N,d3; 2-Amino-3-mercaptopropionic Acid-15N,d3; Cystein-15N,d3; Cysteine-15N,d3; E 920-15N,d3; Half-cystine-15N,d3; L-(+)-Cysteine-15N,d3; 3-Mercapto-L-alanine-15N,d3; L-Cys-15N,d3; NSC 8746-15N,d3; Thioserine-15N,d3; β-Mercaptoalanine-15N,d3; L-Cysteine-15N,d3

Database IDs

• PubChem SID: 162259452
• PubChem CID: 71315144

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: 11.4108515 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C995002

Labelled L-Cysteine is used as radiolabeled internal standard. L-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. L-Cysteine is comm

REFERENCES

• Nerland, D.E., et al.: Drug Metab. Rev., 20, 233 (1989)
• Campbell, C.M., et al.: Anal. Biochem., 201, 146 (1989)