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

Systemtic Name: methyl (2S)-3-phenyl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]propanoate Openeye Name: methyl (2S)-3-phenyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]propanoate CAS Name: (2S)-2-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-3-phenyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]propanoate Traditional Name: (2S)-3-phenyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]propionic acid methyl ester Formula: C21H28N4O3+2 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C21H26N4O3/c1-28-21(27)18(15-17-7-3-2-4-8-17)23-20(26)16-24-11-13-25(14-12-24)19-9-5-6-10-22-19/h2-10,18H,11-16H2,1H3,(H,23,26)/p+2/t18-/m0/s1