betaine   Click here for help

GtoPdb Ligand ID: 4550

Synonyms: glycine betaine | N,N,N-trimethylammonioacetate | trimethylglycine
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 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 40.13
Molecular weight 117.08
XLogP -1.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES [O-]C(=O)C[N+](C)(C)C
Isomeric SMILES [O-]C(=O)C[N+](C)(C)C
InChI InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChI Key KWIUHFFTVRNATP-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]