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

Systemtic Name: methyl (2S)-2-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[2-[4-(3-chlorophenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenyl-propionic acid methyl ester Formula: C22H27ClN3O3+ MolecularWeight: 416.92108

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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=C3)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H26ClN3O3/c1-29-22(28)20(14-17-6-3-2-4-7-17)24-21(27)16-25-10-12-26(13-11-25)19-9-5-8-18(23)15-19/h2-9,15,20H,10-14,16H2,1H3,(H,24,27)/p+1/t20-/m0/s1