methyl (2S)-2-[(1-methylpyridin-1-ium-3-yl)carbonylamino]-3-phenyl-propanoate iodide hydrate

Systemtic Name: methyl (2S)-2-[(1-methylpyridin-1-ium-3-yl)carbonylamino]-3-phenyl-propanoate iodide hydrate Openeye Name: methyl (2S)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]-3-phenyl-propanoate iodide hydrate CAS Name: (2S)-2-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]amino]-3-phenylpropanoic acid methyl ester iodide hydrate IUPAC Name: methyl (2S)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]-3-phenylpropanoate iodide hydrate Traditional Name: (2S)-2-[(1-methylpyridin-1-ium-3-carbonyl)amino]-3-phenyl-propionic acid methyl ester iodide hydrate Formula: C17H21IN2O4 MolecularWeight: 444.26411

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)OC.O.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC.O.[I-]

InChI

InChI=1S/C17H18N2O3.HI.H2O/c1-19-10-6-9-14(12-19)16(20)18-15(17(21)22-2)11-13-7-4-3-5-8-13;;/h3-10,12,15H,11H2,1-2H3;1H;1H2/t15-;;/m0../s1