Pregabalin

Synonyms: Pregabalin, Lyrica", "(S)-3-(Aminomethyl)-5-methylhexanoic acid", "3-isobutyl GABA", "(3S)-3-(aminomethyl)-5-methylhexanoic acid", "(S)-3-Isobutyl GABA", "(3S)-3-(aminomethyl)-5-methyl-hexanoic acid", "(S)-3-(Aminomethyl)-5-methylhexanoicacid".

Source: Pregabalin is a new generation antiepileptic.

Identifiers:

IUPAC Name: (3S)-3-(aminomethyl)-5-methylhexanoic acid
CAS Number: 148553-50-8
PubChem ID: 5486971
InChiKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Canonical SMILES: CC(C)CC(CC(=O)O)CN

Structural Properties:

Molecular Formula: C₈H₁₇NO₂
Molecular Weight: 159.23

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 3
Number of atoms different from hydrogen: 11

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2D structure (.sdf)
3D structure (.sdf)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

3D-structure