dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate

Details

• Internal ID: 6cc84e65-c2af-4437-9927-26b5c27a1fff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate
• SMILES (Canonical): COC(=O)CC(C(=O)OC)OC(=O)C1=CC=CN1
• SMILES (Isomeric): COC(=O)C[C@@H](C(=O)OC)OC(=O)C1=CC=CN1
• InChI: InChI=1S/C11H13NO6/c1-16-9(13)6-8(11(15)17-2)18-10(14)7-4-3-5-12-7/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
• InChI Key: AELXIQYEXYARSD-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₆
• Molecular Weight: 255.22 g/mol
• Exact Mass: 255.07428713 g/mol
• Topological Polar Surface Area (TPSA): 94.70 Ų
• XlogP: 0.70

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	96.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.31%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.03%	93.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.04%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.00%	81.11%
CHEMBL2535	P11166	Glucose transporter	80.39%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	80.06%	90.17%

Plants that contains it

• Sparganium eurycarpum

Cross-Links

• PubChem: 163000909
• LOTUS: LTS0169843
• wikiData: Q104910143