β-alanine   Click here for help

GtoPdb Ligand ID: 2365

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 63.32
Molecular weight 89.05
XLogP -1.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCC(=O)O
Isomeric SMILES NCCC(=O)O
InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI Key UCMIRNVEIXFBKS-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
3-Aminopropanoic acid
Database Links Click here for help
BindingDB Ligand 50000102
CAS Registry No. 107-95-9 (source: DrugBank)
ChEBI CHEBI:16958
ChEMBL Ligand CHEMBL297569
DrugBank Ligand DB03107
GtoPdb PubChem SID 135651448
PubChem CID 239
RCSB PDB Ligand BAL
Search Google for chemical match using the InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UCMIRNVEIXFBKS
Search UniChem for chemical match using the InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UCMIRNVEIXFBKS
Wikipedia beta-Alanine

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Tocris
β-Alanine
Cat. No. 0206