2-(4-Bromophenyl)-2-oxoethyl (2S)-2-methylbutanoate

Details

• Internal ID: 0c364910-056b-4ea9-b841-63d1fd06ce7a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC(=O)C1=CC=C(C=C1)Br
• SMILES (Isomeric): CC[C@H](C)C(=O)OCC(=O)C1=CC=C(C=C1)Br
• InChI: InChI=1S/C13H15BrO3/c1-3-9(2)13(16)17-8-12(15)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
• InChI Key: DWEPOSPZDCKWMK-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅BrO₃
• Molecular Weight: 299.16 g/mol
• Exact Mass: 298.02046 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.60

Synonyms

• 2-(4-Bromophenyl)-2-oxoethyl (2S)-2-methylbutanoate
• DTXSID20554757

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	94.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.34%	100.00%
CHEMBL4208	P20618	Proteasome component C5	86.53%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.58%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.09%	98.33%

Plants that contains it

• Cuscuta obtusiflora
• Ipomoea capillacea

Cross-Links

• PubChem: 14033790
• LOTUS: LTS0140223
• wikiData: Q82435918