3-O-tert-butyl 1-O-[(E)-3-[(1R)-1-methylsulfanylpropyl]sulfanylprop-2-enyl] propanedioate

Details

• Internal ID: 666f5cd6-5c22-4579-be00-ee7daf8b2efe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 3-O-tert-butyl 1-O-[(E)-3-[(1R)-1-methylsulfanylpropyl]sulfanylprop-2-enyl] propanedioate
• SMILES (Canonical): CCC(SC)SC=CCOC(=O)CC(=O)OC(C)(C)C
• SMILES (Isomeric): CC[C@H](SC)S/C=C/COC(=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24O4S2/c1-6-13(19-5)20-9-7-8-17-11(15)10-12(16)18-14(2,3)4/h7,9,13H,6,8,10H2,1-5H3/b9-7+/t13-/m1/s1
• InChI Key: OHKKHGQRKQECNF-BUUCAEBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₄S₂
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.11160159 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 3.60

Synonyms

There are no found synonyms.

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
CHEMBL230	P35354	Cyclooxygenase-2	96.09%	89.63%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.15%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.64%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.31%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.71%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.60%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.34%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.53%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.29%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.54%	92.29%

Plants that contains it

• Ferula persica

Cross-Links

• PubChem: 162994847
• LOTUS: LTS0077267
• wikiData: Q105192121