3-methylsulfinyl-L-alanine

Details

• Internal ID: a50f1d0b-0278-48e7-a5b3-5d0b4bba4aa3
• 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: (2R)-2-azaniumyl-3-methylsulfinylpropanoate
• SMILES (Canonical): CS(=O)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CS(=O)C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1
• InChI Key: ZZLHPCSGGOGHFW-BUKSALPDSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₃S
• Molecular Weight: 151.19 g/mol
• Exact Mass: 151.03031432 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -3.60

Synonyms

• MCSO
• 3-methylsulfinyl-L-alanine
• S-Methyl-L-cycteine sulfoxide

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.52%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.75%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.76%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.10%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.63%	97.21%

Plants that contains it

• Allium cepa
• Allium sativum

Cross-Links

• PubChem: 90659041
• NPASS: NPC115358