2-Amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

Details

• Internal ID: a8875398-ca9f-4000-b2cf-95134ef52ed5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 2-azaniumyl-3-prop-2-enylsulfanylpropanoate
• SMILES (Canonical): C=CCSCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C=CCSCC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
• InChI Key: ZFAHNWWNDFHPOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂S
• Molecular Weight: 161.22 g/mol
• Exact Mass: 161.05104977 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -1.40

Synonyms

• 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	28183.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	83.66%	97.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.57%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%

Plants that contains it

• Allium sativum
• Allium tuberosum

Cross-Links

• PubChem: 25202793
• NPASS: NPC145235
• ChEMBL: CHEMBL1592541