(phenylmethyl) (2S)-4-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide

Systemtic Name: (phenylmethyl) (2S)-4-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-4-(4-carbamoylpyridin-1-ium-1-yl)butanoate iodide CAS Name: (2S)-4-(4-carbamoyl-1-pyridin-1-iumyl)-2-(phenylmethoxycarbonylamino)butanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-4-(4-carbamoylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-4-(4-carbamoylpyridin-1-ium-1-yl)butyric acid benzyl ester iodide Formula: C25H26IN3O5 MolecularWeight: 575.39551

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(CC[N+]2=CC=C(C=C2)C(=O)N)NC(=O)OCC3=CC=CC=C3.[I-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CC[N+]2=CC=C(C=C2)C(=O)N)NC(=O)OCC3=CC=CC=C3.[I-]

InChI

InChI=1S/C25H25N3O5.HI/c26-23(29)21-11-14-28(15-12-21)16-13-22(24(30)32-17-19-7-3-1-4-8-19)27-25(31)33-18-20-9-5-2-6-10-20;/h1-12,14-15,22H,13,16-18H2,(H2-,26,27,29,31);1H/t22-;/m0./s1