(phenylmethyl) (2S)-6-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate

Systemtic Name: (phenylmethyl) (2S)-6-(4-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-(4-carbamoylpyridin-1-ium-1-yl)hexanoate CAS Name: (2S)-6-(4-carbamoyl-1-pyridin-1-iumyl)-2-(phenylmethoxycarbonylamino)hexanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-6-(4-carbamoylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-(4-carbamoylpyridin-1-ium-1-yl)hexanoic acid benzyl ester Formula: C27H30N3O5+ MolecularWeight: 476.5442

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C27H29N3O5/c28-25(31)23-14-17-30(18-15-23)16-8-7-13-24(26(32)34-19-21-9-3-1-4-10-21)29-27(33)35-20-22-11-5-2-6-12-22/h1-6,9-12,14-15,17-18,24H,7-8,13,16,19-20H2,(H2-,28,29,31,33)/p+1/t24-/m0/s1