methyl (2S)-3-phenyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-phenyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-3-phenylpropanoate Traditional Name: (2S)-2-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-3-phenyl-propionic acid methyl ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O3/c1-28-21(26)20(16-18-8-4-2-5-9-18)23-22(27)25-14-12-24(13-15-25)17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,23,27)/p+1/t20-/m0/s1