2-amino-3-(1H-imidazol-2-yl)propanoic acid

Details

• Internal ID: c64276ac-4171-4351-b6c7-c96997c44ba5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-3-(1H-imidazol-2-yl)propanoic acid
• SMILES (Canonical): C1=CN=C(N1)CC(C(=O)O)N
• SMILES (Isomeric): C1=CN=C(N1)CC(C(=O)O)N
• InChI: InChI=1S/C6H9N3O2/c7-4(6(10)11)3-5-8-1-2-9-5/h1-2,4H,3,7H2,(H,8,9)(H,10,11)
• InChI Key: MYFWUKZYURBPHI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉N₃O₂
• Molecular Weight: 155.15 g/mol
• Exact Mass: 155.069476538 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: -3.20

Synonyms

• 34175-33-2
• NSC176149
• L-SS-IMIDAZOLYLALANINE
• SCHEMBL3838965
• DTXSID20306415
• AKOS006311853
• NSC-176149
• 2-amino-3-(imidazol-2-yl)propionic acid
• FT-0757194
• A21564

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	97.75%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.56%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.22%	93.10%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.41%	92.29%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 300799
• LOTUS: LTS0059060
• wikiData: Q82053515