methyl 2-[(2S)-3-oxidanylidene-1-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-3-oxidanylidene-1-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[2-(benzylamino)-2-oxo-ethyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[2-oxo-2-[(phenylmethyl)amino]ethyl]-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-1-[2-(benzylamino)-2-keto-ethyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C16H22N3O4+ MolecularWeight: 320.36358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC(=O)NCC2=CC=CC=C2

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C16H21N3O4/c1-23-15(21)9-13-16(22)17-7-8-19(13)11-14(20)18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,22)(H,18,20)/p+1/t13-/m0/s1