2-[4-(4-carbamimidoylphenyl)-1-(carboxymethyl)-2-piperazin-1-yl-piperidin-3-yl]propanoic acid

Systemtic Name: 2-[4-(4-carbamimidoylphenyl)-1-(carboxymethyl)-2-piperazin-1-yl-piperidin-3-yl]propanoic acid Openeye Name: 2-[4-(4-carbamimidoylphenyl)-1-(carboxymethyl)-2-piperazin-1-yl-3-piperidyl]propanoic acid CAS Name: 2-[4-(4-carbamimidoylphenyl)-1-(carboxymethyl)-2-(1-piperazinyl)-3-piperidinyl]propanoic acid IUPAC Name: 2-[4-(4-carbamimidoylphenyl)-1-(carboxymethyl)-2-piperazin-1-ylpiperidin-3-yl]propanoic acid Traditional Name: 2-[4-(4-amidinophenyl)-1-(carboxymethyl)-2-piperazino-3-piperidyl]propionic acid Formula: C21H31N5O4 MolecularWeight: 417.50194

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(CCN(C1N2CCNCC2)CC(=O)O)C3=CC=C(C=C3)C(=N)N)C(=O)O

Isomeric SMILES

CC(C1C(CCN(C1N2CCNCC2)CC(=O)O)C3=CC=C(C=C3)C(=N)N)C(=O)O

InChI

InChI=1S/C21H31N5O4/c1-13(21(29)30)18-16(14-2-4-15(5-3-14)19(22)23)6-9-26(12-17(27)28)20(18)25-10-7-24-8-11-25/h2-5,13,16,18,20,24H,6-12H2,1H3,(H3,22,23)(H,27,28)(H,29,30)