betaine   

GtoPdb Ligand ID: 4550

Synonyms: glycine betaine | N,N,N-trimethylammonioacetate | trimethylglycine
2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Natural product or derivative
IUPAC Name
2-(trimethylazaniumyl)acetate
International Nonproprietary Names
INN number INN
1506 cloral betaine
Synonyms
glycine betaine | N,N,N-trimethylammonioacetate | trimethylglycine
Database Links
CAS Registry No. 107-43-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1182
DrugCentral Ligand 347
GtoPdb PubChem SID 178101271
PubChem CID 247
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Search UniChem for chemical match using the InChIKey KWIUHFFTVRNATP-UHFFFAOYSA-N
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Wikipedia Betaine