[2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl] (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoate

Systemtic Name: [2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl] (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)carbonylamino]butanoate Openeye Name: [2-(3-bromoanilino)-2-oxo-ethyl] (2S)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[(3-nitrophenyl)-oxomethyl]amino]butanoic acid [2-(3-bromoanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-bromoanilino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[(3-nitrobenzoyl)amino]butyric acid [2-(3-bromoanilino)-2-keto-ethyl] ester Formula: C20H20BrN3O6S MolecularWeight: 510.3583

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NC1=CC(=CC=C1)Br)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSCC[C@@H](C(=O)OCC(=O)NC1=CC(=CC=C1)Br)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H20BrN3O6S/c1-31-9-8-17(23-19(26)13-4-2-7-16(10-13)24(28)29)20(27)30-12-18(25)22-15-6-3-5-14(21)11-15/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,25)(H,23,26)/t17-/m0/s1