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

Systemtic Name: (2S)-3-methyl-2-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]butanoate Openeye Name: (2S)-3-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]butanoate CAS Name: (2S)-3-methyl-2-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]butanoate IUPAC Name: (2S)-3-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]butanoate Traditional Name: (2S)-3-methyl-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]butyrate Formula: C17H25N3O3 MolecularWeight: 319.3987

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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=C2

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O3/c1-13(2)16(17(22)23)18-15(21)12-19-8-10-20(11-9-19)14-6-4-3-5-7-14/h3-7,13,16H,8-12H2,1-2H3,(H,18,21)(H,22,23)/t16-/m0/s1