[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-azanyl-5-nitro-benzoate

Systemtic Name: [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-azanyl-5-nitro-benzoate Openeye Name: [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 2-amino-5-nitro-benzoate CAS Name: 2-amino-5-nitrobenzoic 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-amino-5-nitrobenzoate Traditional Name: 2-amino-5-nitro-benzoic acid [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C19H19N3O5 MolecularWeight: 369.37126

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19N3O5/c1-12(18(23)21-9-8-13-4-2-3-5-14(13)11-21)27-19(24)16-10-15(22(25)26)6-7-17(16)20/h2-7,10,12H,8-9,11,20H2,1H3/t12-/m0/s1