β-guanidinopropionic acid   Click here for help

GtoPdb Ligand ID: 4707

Synonyms: β-GPA
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 101.7
Molecular weight 131.07
XLogP -1.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCN=C(N)N
Isomeric SMILES OC(=O)CCN=C(N)N
InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChI Key KMXXSJLYVJEBHI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(diaminomethylidene)amino]propanoic acid
Synonyms Click here for help
β-GPA
Database Links Click here for help
CAS Registry No. 353-09-3
ChEBI CHEBI:57593
ChEMBL Ligand CHEMBL20489
GtoPdb PubChem SID 178101418
PubChem CID 67701
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Wikipedia Guanidinopropionic acid