dimethyl (4S)-4-methoxy-5-oxo-1H-pyrrole-2,4-dicarboxylate

Details

• Internal ID: 2203a443-b68a-4ec7-92df-6c7bd39d8ab6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: dimethyl (4S)-4-methoxy-5-oxo-1H-pyrrole-2,4-dicarboxylate
• SMILES (Canonical): COC(=O)C1=CC(C(=O)N1)(C(=O)OC)OC
• SMILES (Isomeric): COC(=O)C1=C[C@](C(=O)N1)(C(=O)OC)OC
• InChI: InChI=1S/C9H11NO6/c1-14-6(11)5-4-9(16-3,7(12)10-5)8(13)15-2/h4H,1-3H3,(H,10,12)/t9-/m0/s1
• InChI Key: IHKHEVBXNCFUTM-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₆
• Molecular Weight: 229.19 g/mol
• Exact Mass: 229.05863707 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: -0.40

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
CHEMBL4040	P28482	MAP kinase ERK2	92.29%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.06%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.19%	93.03%
CHEMBL2581	P07339	Cathepsin D	82.19%	98.95%
CHEMBL2535	P11166	Glucose transporter	80.35%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162885662
• LOTUS: LTS0188616
• wikiData: Q105113096