(2S)-3-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]butanoate

Systemtic Name: (2S)-3-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]butanoate Openeye Name: (2S)-3-methyl-2-[[2-[4-(2-pyridyl)piperazin-1-ium-1-yl]acetyl]amino]butanoate CAS Name: (2S)-3-methyl-2-[[1-oxo-2-[4-(2-pyridinyl)-1-piperazin-1-iumyl]ethyl]amino]butanoate IUPAC Name: (2S)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]butanoate Traditional Name: (2S)-3-methyl-2-[[2-[4-(2-pyridyl)piperazin-1-ium-1-yl]acetyl]amino]butyrate Formula: C16H24N4O3 MolecularWeight: 320.38676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)[O-])NC(=O)C[NH+]1CCN(CC1)C2=CC=CC=N2

Isomeric SMILES

CC(C)[C@@H](C(=O)[O-])NC(=O)C[NH+]1CCN(CC1)C2=CC=CC=N2

InChI

InChI=1S/C16H24N4O3/c1-12(2)15(16(22)23)18-14(21)11-19-7-9-20(10-8-19)13-5-3-4-6-17-13/h3-6,12,15H,7-11H2,1-2H3,(H,18,21)(H,22,23)/t15-/m0/s1