carnosine   

GtoPdb Ligand ID: 4559

Synonyms: β-alanyl-L-histidine | L-carnosine
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 121.1
Molecular weight 226.11
XLogP -3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCC(=O)NC(C(=O)O)Cc1nc[nH]c1
Isomeric SMILES NCCC(=O)N[C@H](C(=O)O)Cc1nc[nH]c1
InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChI Key CQOVPNPJLQNMDC-ZETCQYMHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid
Synonyms
β-alanyl-L-histidine | L-carnosine
Database Links
CAS Registry No. 305-84-0 (source: Scifinder)
ChEBI CHEBI:15727
ChEMBL Ligand CHEMBL242948
GtoPdb PubChem SID 178101280
PubChem CID 439224
RCSB PDB Ligand 8V0
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Wikipedia Carnosine