L-Methionine sulfone

Details

• Internal ID: 991224bd-6869-4e5e-afbf-eb904ce00a20
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-amino-4-methylsulfonylbutanoic acid
• SMILES (Canonical): CS(=O)(=O)CCC(C(=O)O)N
• SMILES (Isomeric): CS(=O)(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChI Key: UCUNFLYVYCGDHP-BYPYZUCNSA-N
• Popularity: 1,259 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₄S
• Molecular Weight: 181.21 g/mol
• Exact Mass: 181.04087901 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -3.10

Synonyms

• 7314-32-1
• Methionine sulfone
• (S)-2-Amino-4-(methylsulfonyl)butanoic acid
• S-DIOXYMETHIONINE
• (S)-Amino-4-(methylsulphonyl)butyric acid
• (2S)-2-amino-4-methylsulfonylbutanoic acid
• V3Z9QH81BX
• CHEBI:21363
• (2S)-2-azaniumyl-4-(methanesulfonyl)butanoate
• (2S)-2-amino-4-(methylsulfonyl)butanoic acid
• (2S)-2-Amino-4-(methylsulfonyl)butanoic Acid (L-Methionine Sulfone)
• MFCD00066020
• L-METHIONINESULFONE
• L-Methionine, S,S-dioxide
• EINECS 230-774-7
• (2S)-2-amino-4-methanesulfonylbutanoic acid
• UNII-V3Z9QH81BX
• L-METHIONINE-S-DIOXIDE
• SCHEMBL153635
• CHEMBL442720
• AKOS006239561
• AM82150
• DB03790
• Methionine sulfone (H-L-Met(O2)-OH)
• AS-46950
• METHIONINE IMPURITY B [EP IMPURITY]
• (S)-2-Amino-4-(methylsulfonyl)butanoicacid
• CS-0150133
• (2S)-2-amino-4-methylsulfonyl-butanoic acid
• F11012
• EN300-1168237
• Butanoic acid, 2-amino-4-(methylsulfonyl)-, (2S)-
• Q27103083

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.75%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.89%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.98%	92.29%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.46%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.02%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.49%	93.56%

Plants that contains it

• Arabidopsis thaliana
• Solanum lycopersicum

Cross-Links

• PubChem: 445282
• LOTUS: LTS0127927
• wikiData: Q27103083