methyl (3S)-4-[(2-azanyl-5-nitro-phenyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-butanoate

Systemtic Name: methyl (3S)-4-[(2-azanyl-5-nitro-phenyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-butanoate Openeye Name: methyl (3S)-4-(2-amino-5-nitro-anilino)-3-(tert-butoxycarbonylamino)-4-thioxo-butanoate CAS Name: (3S)-4-(2-amino-5-nitroanilino)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-sulfanylidenebutanoic acid methyl ester IUPAC Name: methyl (3S)-4-(2-amino-5-nitroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate Traditional Name: (3S)-4-(2-amino-5-nitro-anilino)-3-(tert-butoxycarbonylamino)-4-thioxo-butyric acid methyl ester Formula: C16H22N4O6S MolecularWeight: 398.43408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC(=O)OC)C(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])N

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])N

InChI

InChI=1S/C16H22N4O6S/c1-16(2,3)26-15(22)19-12(8-13(21)25-4)14(27)18-11-7-9(20(23)24)5-6-10(11)17/h5-7,12H,8,17H2,1-4H3,(H,18,27)(H,19,22)/t12-/m0/s1