(phenylmethyl) (2S)-5-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate

Systemtic Name: (phenylmethyl) (2S)-5-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-5-(4-carbamoylpyridin-1-ium-1-yl)pentanoate CAS Name: (2S)-5-(4-carbamoyl-1-pyridin-1-iumyl)-2-(phenylmethoxycarbonylamino)pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-5-(4-carbamoylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate Traditional Name: (2S)-2-(benzyloxycarbonylamino)-5-(4-carbamoylpyridin-1-ium-1-yl)valeric acid benzyl ester Formula: C26H28N3O5+ MolecularWeight: 462.51762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H27N3O5/c27-24(30)22-13-16-29(17-14-22)15-7-12-23(25(31)33-18-20-8-3-1-4-9-20)28-26(32)34-19-21-10-5-2-6-11-21/h1-6,8-11,13-14,16-17,23H,7,12,15,18-19H2,(H2-,27,28,30,32)/p+1/t23-/m0/s1