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

Systemtic Name: (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-phenyl-propanoate Openeye Name: (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-phenylpropanoate IUPAC Name: (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]propionate Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)NC(CC4=CC=CC=C4)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)[O-]

InChI

InChI=1S/C22H25N3O5/c26-21(27)18(12-16-4-2-1-3-5-16)23-22(28)25-10-8-24(9-11-25)14-17-6-7-19-20(13-17)30-15-29-19/h1-7,13,18H,8-12,14-15H2,(H,23,28)(H,26,27)/t18-/m0/s1