D,L-Buthionine Sulfoxide
Basic information
- CAS
98487-33-3- Standard SMILES
CCCCS(=O)CCC(N)C(=O)O- InChIKey
KOGSTWSVCBVYHO-UHFFFAOYSA-N- Molecular formula
- C8H17NO3S
- Average molar mass
- 207.29 g/mol
- Monoisotopic mass
- 207.09291458
Names & identifiers
- Preferred name
- D,L-Buthionine Sulfoxide
- IUPAC
- 2-amino-4-butylsulfinylbutanoic acid
- English name
- D,L-Buthionine Sulfoxide
- Molecular formula
- C8H17NO3S
- Molecular weight
- 207.29
Names & synonyms
D,L-Buthionine Sulfoxide98487-33-32-Amino-4-(butylsulfinyl)butanoic acid2-amino-4-butylsulfinylbutanoic acidNSC601361D-Buthionine SulfoxideCHEMBL2000099DTXSID803265532-amino-4-butylsulfinyl-butanoic acidNSC-6013612-Amino-4-(butylsulfinyl)butanoic Acid;NCI60_004525
Show more names
Butanoic acid, 2-amino-4-(butylsulfinyl)-2-amino-4-(butane-1-sulfinyl)-butyric acid
2-AMINO-4-(BUTANE-1-SULFINYL)BUTANOIC ACID
Database identifiers
- CAS
98487-33-3- PubChem CID
- 353382
- DTXSID
DTXSID80326553- ChEMBL
CHEMBL2000099
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 99.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 235 °C · 235 °C (decomp)
- Boiling point
- 438.6 · 438.6±40.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 2.16 · 2.16±0.10(Predicted)
Chemistry & industry
Applications
UsesAn inhibitor of GSH synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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