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

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate tetrafluoroborate Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate tetrafluoroborate CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester tetrafluoroborate IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenylpropanoate tetrafluoroborate Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propionic acid methyl ester tetrafluoroborate Formula: C21H28BF4N3O3 MolecularWeight: 457.269933

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3.BF4/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;2-1(3,4)5/h5-12,14,19H,3-4,13,15-16H2,1-2H3,(H-,22,23,26);/q;-1/p+1/t19-;/m0./s1