methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)-1,2,3-triazol-4-yl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)-1,2,3-triazol-4-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]propanoate CAS Name: (2S)-2-[[oxo-[1-[2-(1-piperidin-1-iumyl)ethyl]-4-triazolyl]methyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]propanoate Traditional Name: (2S)-3-phenyl-2-[[1-(2-piperidin-1-ium-1-ylethyl)triazole-4-carbonyl]amino]propionic acid methyl ester Formula: C20H28N5O3+ MolecularWeight: 386.46802

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CN(N=N2)CC[NH+]3CCCCC3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CN(N=N2)CC[NH+]3CCCCC3

InChI

InChI=1S/C20H27N5O3/c1-28-20(27)17(14-16-8-4-2-5-9-16)21-19(26)18-15-25(23-22-18)13-12-24-10-6-3-7-11-24/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,21,26)/p+1/t17-/m0/s1