3-[(2-aminoethyl)disulfanyl]propanoic acid

• ChemBase ID: 160120
• Molecular Formular: C5H11NO2S2
• Molecular Mass: 181.27634
• Monoisotopic Mass: 181.0231206
• SMILES: NCCSSCCC(=O)O
• Canonical SMILES: NCCSSCCC(=O)O
• InChI: InChI=1S/C5H11NO2S2/c6-2-4-10-9-3-1-5(7)8/h1-4,6H2,(H,7,8)
• InChIKey: HMMFDEBVQNRZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)disulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-aminoethyl)disulfanyl]propanoic acid
• Synonyms: 3-[(2-Aminoethyl)dithio]propionic Acid

Database IDs

• CAS Number: 15579-00-7
• PubChem SID: 162254255
• PubChem CID: 5195062

CALCULATED PROPERTIES

• Acid pKa: 4.159607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2904608
• LogD (pH = 7.4): -2.2771242
• Log P: -2.2759147
• Molar Refractivity: 45.9358 cm^3
• Polarizability: 18.178234 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Methanol; Water
• Apperance: Off-White to Beige Solid
• Melting Point: 165-167°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A608950

A useful reversible immobilization or crossliking reagent.

REFERENCES

• Pandurangi, R., et al.: Bioorg. Chem., 26, 201 (1998)
• Kim, H., et al.: J. Agric. Food Chem., 55, 3750 (1998)