2-[2-(Ethoxymethyl)-5-formylpyrrol-1-yl]acetic acid

Details

• Internal ID: 7507af54-455c-45eb-b03a-e0f1f1ad4eb0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[2-(ethoxymethyl)-5-formylpyrrol-1-yl]acetic acid
• SMILES (Canonical): CCOCC1=CC=C(N1CC(=O)O)C=O
• SMILES (Isomeric): CCOCC1=CC=C(N1CC(=O)O)C=O
• InChI: InChI=1S/C10H13NO4/c1-2-15-7-9-4-3-8(6-12)11(9)5-10(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
• InChI Key: WUNJQRZIHOPPEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.21 g/mol
• Exact Mass: 211.08445790 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 0.20

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	98.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.49%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163192586
• LOTUS: LTS0253862
• wikiData: Q105313161