4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3,5-dinitro-benzoic acid

Systemtic Name: 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3,5-dinitro-benzoic acid Openeye Name: 4-[[(1S)-1-methoxycarbonyl-3-methylsulfanyl-propyl]amino]-3,5-dinitro-benzoic acid CAS Name: 4-[[(2S)-1-methoxy-4-(methylthio)-1-oxobutan-2-yl]amino]-3,5-dinitrobenzoic acid IUPAC Name: 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3,5-dinitrobenzoic acid Traditional Name: 4-[[(1S)-1-carbomethoxy-3-(methylthio)propyl]amino]-3,5-dinitro-benzoic acid Formula: C13H15N3O8S MolecularWeight: 373.3385

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC(=O)[C@H](CCSC)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O8S/c1-24-13(19)8(3-4-25-2)14-11-9(15(20)21)5-7(12(17)18)6-10(11)16(22)23/h5-6,8,14H,3-4H2,1-2H3,(H,17,18)/t8-/m0/s1