2-Azaniumyl-2-(5-carboxy-2-oxopyrrolidin-3-yl)acetate

Details

• Internal ID: 543bcedf-46ad-457e-b0ff-e9903d079d00
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: 2-azaniumyl-2-(5-carboxy-2-oxopyrrolidin-3-yl)acetate
• SMILES (Canonical): C1C(C(=O)NC1C(=O)O)C(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C1C(C(=O)NC1C(=O)O)C(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H10N2O5/c8-4(7(13)14)2-1-3(6(11)12)9-5(2)10/h2-4H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChI Key: QEFCFJFZZLNSPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀N₂O₅
• Molecular Weight: 202.16 g/mol
• Exact Mass: 202.05897142 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -3.10

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
CHEMBL4040	P28482	MAP kinase ERK2	91.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.10%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.85%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.59%	91.11%

Plants that contains it

• Pentaclethra macrophylla

Cross-Links

• PubChem: 5231917
• LOTUS: LTS0192982
• wikiData: Q82953854