[(2S)-1-oxidanylidene-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-[[(2S)-2-phenylbutyl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-[[(2S)-2-phenylbutyl]amino]ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-])C2=CC=CC=C2

Isomeric SMILES

CC[C@H](CNC(=O)[C@H](C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-])C2=CC=CC=C2

InChI

InChI=1S/C21H24N2O5S/c1-4-15(16-8-6-5-7-9-16)13-22-20(24)14(2)28-21(25)17-10-11-19(29-3)18(12-17)23(26)27/h5-12,14-15H,4,13H2,1-3H3,(H,22,24)/t14-,15+/m0/s1