4-[2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate

Systemtic Name: 4-[2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate Openeye Name: 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(2S)-3-oxo-2-piperazin-1-iumyl]ethyl]amino]benzoate IUPAC Name: 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(2S)-3-ketopiperazin-1-ium-2-yl]acetyl]amino]benzoate Formula: C13H15N3O4 MolecularWeight: 277.2759

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Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=O)C([NH2+]1)CC(=O)NC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C1CNC(=O)[C@@H]([NH2+]1)CC(=O)NC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C13H15N3O4/c17-11(7-10-12(18)15-6-5-14-10)16-9-3-1-8(2-4-9)13(19)20/h1-4,10,14H,5-7H2,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1