β-guanidinopropionic acid   Click here for help

GtoPdb Ligand ID: 4707

Synonyms: β-GPA
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
References
1. Thwaites DT, Anderson CM. (2011)
The SLC36 family of proton-coupled amino acid transporters and their potential role in drug transport.
Br. J. Pharmacol., 164 (7): 1802-16. [PMID:21501141]