2-amino-4-(butane-1-sulfinyl)butanoic acid

• ChemBase ID: 163176
• Molecular Formular: C8H17NO3S
• Molecular Mass: 207.29048
• Monoisotopic Mass: 207.09291441
• SMILES: C(CS(=O)CCC(N)C(=O)O)CC
• Canonical SMILES: CCCCS(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C8H17NO3S/c1-2-3-5-13(12)6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
• InChIKey: KOGSTWSVCBVYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(butane-1-sulfinyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(butane-1-sulfinyl)butanoic acid
• Synonyms: 2-Amino-4-(butylsulfinyl)butanoic Acid; D,L-Buthionine Sulfoxide

Database IDs

• CAS Number: 98487-33-3
• PubChem SID: 162257311
• PubChem CID: 353382

CALCULATED PROPERTIES

• Acid pKa: 2.0955455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.088789
• LogD (pH = 7.4): -3.0964124
• Log P: -3.088908
• Molar Refractivity: 53.1885 cm^3
• Polarizability: 21.160152 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690245

An inhibitor of GSH synthesis.

REFERENCES

• Hayashi, K., et al.: Chem. Pharm. Bull., 8 177 (1960)
• Campbell, E., et al.: Anal. Biochem., 194, 268 (1960)