(S)-Atpa

Details

• Internal ID: 7e81a8a2-8332-4063-8ff5-c93d132aa6d7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
• SMILES (Canonical): CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
• SMILES (Isomeric): CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
• InChI Key: PIXJURSCCVBKRF-LURJTMIESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₂O₄
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.11100700 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: -1.90

Synonyms

• CHEMBL27130
• CHEBI:34019
• (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
• 4-Isoxazolepropanoicacid, a-amino-5-(1,1-dimethylethyl)-2,3-dihydro-3-oxo-
• 3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine
• 1nnk
• Tocris-1107
• ATPA-R
• SCHEMBL4992380
• BDBM85742
• BDBM50126763
• NCGC00025003-01
• PD071216
• (s)-2-amino-3-(3-hydroxy-5-tert-butyl-4-isoxazolyl)propionic acid
• 2-Amino-3-(5-tert-butyl-3-hydroxy-isoxazol-4-yl)-propionic acid

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	94.50%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.77%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	89.10%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL236	P41143	Delta opioid receptor	87.83%	99.35%
CHEMBL220	P22303	Acetylcholinesterase	87.04%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.76%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL3384	Q16512	Protein kinase N1	83.15%	80.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.01%	96.95%
CHEMBL233	P35372	Mu opioid receptor	80.93%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 447407
• LOTUS: LTS0058500
• wikiData: Q27096378