[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium

Details

• Internal ID: 1d81443a-80ff-438a-8bb3-619307e2ee76
• 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: [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium
• SMILES (Canonical): C(C[N+](=NO)[O-])C(C(=O)O)N
• SMILES (Isomeric): C(C[N+](=NO)[O-])[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H9N3O4/c5-3(4(8)9)1-2-7(11)6-10/h3,10H,1-2,5H2,(H,8,9)/t3-/m0/s1
• InChI Key: RMTXCTHJOJRMCZ-VKHMYHEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉N₃O₄
• Molecular Weight: 163.13 g/mol
• Exact Mass: 163.05930578 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -3.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.55%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.75%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.71%	83.82%
CHEMBL236	P41143	Delta opioid receptor	85.19%	99.35%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.54%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.20%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136888546
• LOTUS: LTS0077514
• wikiData: Q105241058