methyl (2S)-3-methyl-2-[[4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-yl]carbonylamino]butanoate

Systemtic Name: methyl (2S)-3-methyl-2-[[4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-yl]carbonylamino]butanoate Openeye Name: methyl (2S)-3-methyl-2-[[4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbonyl]amino]butanoate CAS Name: (2S)-3-methyl-2-[[oxo-[4-(2-pyridin-4-ylethyl)-1-piperazin-4-iumyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-3-methyl-2-[[4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-carbonyl]amino]butanoate Traditional Name: (2S)-3-methyl-2-[[4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbonyl]amino]butyric acid methyl ester Formula: C18H29N4O3+ MolecularWeight: 349.44786

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1CC[NH+](CC1)CCC2=CC=NC=C2

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1CC[NH+](CC1)CCC2=CC=NC=C2

InChI

InChI=1S/C18H28N4O3/c1-14(2)16(17(23)25-3)20-18(24)22-12-10-21(11-13-22)9-6-15-4-7-19-8-5-15/h4-5,7-8,14,16H,6,9-13H2,1-3H3,(H,20,24)/p+1/t16-/m0/s1