(2S)-3-methyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamoylamino]butanoate

Systemtic Name: (2S)-3-methyl-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamoylamino]butanoate Openeye Name: (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-3-methyl-butanoate CAS Name: (2S)-3-methyl-2-[[oxo-[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]methyl]amino]butanoate IUPAC Name: (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-3-methylbutanoate Traditional Name: (2S)-2-[(1-benzylpiperidin-1-ium-4-yl)carbamoylamino]-3-methyl-butyrate Formula: C18H27N3O3 MolecularWeight: 333.42528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)[O-])NC(=O)NC1CC[NH+](CC1)CC2=CC=CC=C2

Isomeric SMILES

CC(C)[C@@H](C(=O)[O-])NC(=O)NC1CC[NH+](CC1)CC2=CC=CC=C2

InChI

InChI=1S/C18H27N3O3/c1-13(2)16(17(22)23)20-18(24)19-15-8-10-21(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1