methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propionic acid methyl ester Formula: C21H28N3O3+ MolecularWeight: 370.46532

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC=C1CNC(=O)NC(CC2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CCCC[N+]1=CC=CC=C1CNC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C21H27N3O3/c1-3-4-13-24-14-9-8-12-18(24)16-22-21(26)23-19(20(25)27-2)15-17-10-6-5-7-11-17/h5-12,14,19H,3-4,13,15-16H2,1-2H3,(H-,22,23,26)/p+1/t19-/m0/s1