methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-phenylpropanoate Traditional Name: (2S)-3-phenyl-2-[(4-piperonylpiperazin-4-ium-1-carbonyl)amino]propionic acid methyl ester Formula: C23H28N3O5+ MolecularWeight: 426.48552

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H27N3O5/c1-29-22(27)19(13-17-5-3-2-4-6-17)24-23(28)26-11-9-25(10-12-26)15-18-7-8-20-21(14-18)31-16-30-20/h2-8,14,19H,9-13,15-16H2,1H3,(H,24,28)/p+1/t19-/m0/s1