(S)-4-(2-Amino-2-carboxyethyl)-1H-pyrrole-2-carboxylic acid

Details

• Internal ID: 44e9d24b-8772-4adf-887f-82ccf33d06aa
• 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: 4-[(2S)-2-amino-2-carboxyethyl]-1H-pyrrole-2-carboxylic acid
• SMILES (Canonical): C1=C(NC=C1CC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): C1=C(NC=C1C[C@@H](C(=O)O)N)C(=O)O
• InChI: InChI=1S/C8H10N2O4/c9-5(7(11)12)1-4-2-6(8(13)14)10-3-4/h2-3,5,10H,1,9H2,(H,11,12)(H,13,14)/t5-/m0/s1
• InChI Key: IGGAMQPILUQBSM-YFKPBYRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀N₂O₄
• Molecular Weight: 198.18 g/mol
• Exact Mass: 198.06405680 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -2.80

Synonyms

• 137309-97-8

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	96.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.71%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	89.00%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.88%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.23%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.21%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.10%	83.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.20%	90.17%

Plants that contains it

• Senecio subrubriflorus

Cross-Links

• PubChem: 11206405
• LOTUS: LTS0121482
• wikiData: Q105348436