4-[(5-Acetyloxy-3-methylpent-2-enoyl)amino]butanoic acid

Details

• Internal ID: e1d3e248-1413-442e-a544-2830f0fa0fa9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 4-[(5-acetyloxy-3-methylpent-2-enoyl)amino]butanoic acid
• InChI: InChI=1S/C12H19NO5/c1-9(5-7-18-10(2)14)8-11(15)13-6-3-4-12(16)17/h8H,3-7H2,1-2H3,(H,13,15)(H,16,17)
• InChI Key: MSKRLHVJEKWHJI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₅
• Molecular Weight: 257.28 g/mol
• Exact Mass: 257.12632271 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 0.60

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
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.17%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.93%	96.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.23%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.07%	86.67%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.07%	94.45%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 75954491
• LOTUS: LTS0100104
• wikiData: Q104172027