Butanoic acid, 2-amino-4-(methylsulfonyl)-
Basic information
- CAS
820-10-0- Standard SMILES
CS(=O)(=O)CCC(N)C(=O)O- InChIKey
UCUNFLYVYCGDHP-UHFFFAOYSA-N- Molecular formula
- C5H11NO4S
- Average molar mass
- 181.21 g/mol
- Monoisotopic mass
- 181.04087883
Overview
Methionine sulfone is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.
Names & identifiers
- Preferred name
- Butanoic acid, 2-amino-4-(methylsulfonyl)-
- IUPAC
- 2-amino-4-methylsulfonylbutanoic acid
- English name
- DL-Methionine sulfone
- Molecular formula
- C5H11NO4S
- Molecular weight
- 181.21
Names & synonyms
Butanoic acid, 2-amino-4-(methylsulfonyl)-Methionine, S,S-dioxideRefChem:571362DL-Methionine sulfone820-10-02-Amino-4-(methylsulfonyl)butanoic acid1118-85-0D,L-Methionine sulfone2-amino-4-methylsulfonylbutanoic acid2-AMINO-4-METHANESULFONYLBUTANOIC ACIDDL-2-Amino-4-(methylsulfonyl)butanoic acidMFCD00025079
Show more names
MethioninesulfoneMETHIONINESULPHONEDL-LOBAMINE SULFONEDL-BANTHIONINE SULFONEMethionine Impurity 15DL-methionine S-dioxideDL-MethionineSulfone>Methionine, S,S-dioxide
Butyric acid, 2-amino-4-(methylsulfonyl)-, DL-NSC-629685503K54L0R2-amino-4-methylsulfonyl-butanoic acid2-amino-4-(methanesulfonyl)butanoic acidH-D-Met(O)-OH2-Amino-4-(methylsulfonyl)butyric AcidH-Met(O2)-OH
Database identifiers
- CAS
820-10-0- PubChem CID
- 69961
- DTXSID
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 250 °C · ~250 °C (dec.)
- Boiling point
- 450.5 · 450.5±40.0 °C(Predicted)
- Density
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Aqueous Acid (Slightly), Water (Slightly, Heated)
- pka
- 2.1 · 2.10±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 2089918 · 2089918
- Major Application
- peptide synthesis
- InChI
- 1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
- InChIKey
- UCUNFLYVYCGDHP-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)CCC(N)C(O)=O
- CAS DataBase Reference
- 820 · 820-10-0(CAS DataBase Reference)
- FDA UNII
- 5503 K54L0R · 5503K54L0R
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationButanoic acid, 2-amino-4-(methylsulfonyl)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2930.90.4950
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationMethionine, S,S-dioxide: INACTIVE
Applications
Usespeptide synthesis
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Methionine sulfone is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.
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Related reactions
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Compound notes
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