MeAIB   Click here for help

GtoPdb Ligand ID: 4697

Synonyms: α-(methylamino)isobutyric acid | 2-(methylamino)isobutyric acid
PDB Ligand
Compound class: Synthetic organic
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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 49.33
Molecular weight 117.08
XLogP -0.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(C(=O)O)(C)C
Isomeric SMILES CNC(C(=O)O)(C)C
InChI InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
InChI Key DLAMVQGYEVKIRE-UHFFFAOYSA-N
References
1. Chen Z, Kennedy DJ, Wake KA, Zhuang L, Ganapathy V, Thwaites DT. (2003)
Structure, tissue expression pattern, and function of the amino acid transporter rat PAT2.
Biochem. Biophys. Res. Commun., 304 (4): 747-54. [PMID:12727219]
2. 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]