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

Systemtic Name: (2S)-3-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]butanoate Openeye Name: (2S)-3-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]butanoate CAS Name: (2S)-3-methyl-2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]butanoate IUPAC Name: (2S)-3-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]butanoate Traditional Name: (2S)-3-methyl-2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]butyrate Formula: C15H23N5O3 MolecularWeight: 321.37482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H23N5O3/c1-11(2)13(14(22)23)18-12(21)10-19-6-8-20(9-7-19)15-16-4-3-5-17-15/h3-5,11,13H,6-10H2,1-2H3,(H,18,21)(H,22,23)/t13-/m0/s1