[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-[(3-nitrophenyl)carbonylamino]ethanoate

Systemtic Name: [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-[(3-nitrophenyl)carbonylamino]ethanoate Openeye Name: [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 2-[(3-nitrobenzoyl)amino]acetate CAS Name: 2-[[(3-nitrophenyl)-oxomethyl]amino]acetic acid [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate Traditional Name: 2-[(3-nitrobenzoyl)amino]acetic acid [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H21N3O6 MolecularWeight: 411.40794

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)CNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCC2=CC=CC=C2C1)OC(=O)CNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O6/c1-14(21(27)23-10-9-15-5-2-3-6-17(15)13-23)30-19(25)12-22-20(26)16-7-4-8-18(11-16)24(28)29/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,26)/t14-/m0/s1