3,3'-Dithiobis(2-ammoniopropanoate)

Details

• Internal ID: 948e3051-ff7e-4057-beaa-4c5b84dd9cb9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
• SMILES (Canonical): C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
• InChI Key: LEVWYRKDKASIDU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₄S₂
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.02384922 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -5.00

Synonyms

• CHEBI:35492
• 3,3'-dithiobis(2-ammoniopropanoate)
• 3,3'-disulfanediylbis(2-ammoniopropanoate)

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	91.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.71%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.73%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24798687
• NPASS: NPC213876
• ChEMBL: CHEMBL366563