2-amino-N-[2-(pyridin-2-yldisulfanyl)ethyl]acetamide

• ChemBase ID: 169697
• Molecular Formular: C9H13N3OS2
• Molecular Mass: 243.34902
• Monoisotopic Mass: 243.05000405
• SMILES: c1ccnc(c1)SSCCNC(=O)CN
• Canonical SMILES: NCC(=O)NCCSSc1ccccn1
• InChI: InChI=1S/C9H13N3OS2/c10-7-8(13)11-5-6-14-15-9-3-1-2-4-12-9/h1-4H,5-7,10H2,(H,11,13)
• InChIKey: LDWRVJLMXSOYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(pyridin-2-yldisulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-amino-N-[2-(pyridin-2-yldisulfanyl)ethyl]acetamide
• Synonyms: 2-Amino-N-[2-(2-pyridinyldithio)ethyl]acetamide; S-(2-Glycylamidoethyl)dithio-2-pyridine

Database IDs

• CAS Number: 137138-08-0
• PubChem SID: 162263829
• PubChem CID: 4174657

CALCULATED PROPERTIES

• Acid pKa: 14.883748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3114924
• LogD (pH = 7.4): -0.62788934
• Log P: 0.18199266
• Molar Refractivity: 63.7962 cm^3
• Polarizability: 25.691486 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G710250

A sulfhydryl active reagent for modification of proteins.

REFERENCES

• Czajkowski, C., et al.: J. Biol. Chem., 266, 22603 (1991)