methyl 3-[[4-[(1S)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-yl]carbonylamino]benzoate

Systemtic Name: methyl 3-[[4-[(1S)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-yl]carbonylamino]benzoate Openeye Name: methyl 3-[[4-[(1S)-2-amino-2-oxo-1-phenyl-ethyl]piperazin-4-ium-1-carbonyl]amino]benzoate CAS Name: 3-[[[4-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-piperazin-4-iumyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-[(1S)-2-amino-2-oxo-1-phenylethyl]piperazin-4-ium-1-carbonyl]amino]benzoate Traditional Name: 3-[[4-[(1S)-2-amino-2-keto-1-phenyl-ethyl]piperazin-4-ium-1-carbonyl]amino]benzoic acid methyl ester Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)N2CC[NH+](CC2)C(C3=CC=CC=C3)C(=O)N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)N2CC[NH+](CC2)[C@@H](C3=CC=CC=C3)C(=O)N

InChI

InChI=1S/C21H24N4O4/c1-29-20(27)16-8-5-9-17(14-16)23-21(28)25-12-10-24(11-13-25)18(19(22)26)15-6-3-2-4-7-15/h2-9,14,18H,10-13H2,1H3,(H2,22,26)(H,23,28)/p+1/t18-/m0/s1