[2-(3-methylbutylcarbamoylamino)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(3-methylbutylcarbamoylamino)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(isopentylcarbamoylamino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[[(3-methylbutylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(isoamylcarbamoylamino)-2-keto-ethyl] ester Formula: C16H21N3O8S MolecularWeight: 415.41824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O8S/c1-10(2)6-7-17-16(22)18-14(20)9-27-15(21)11-4-5-13(28(3,25)26)12(8-11)19(23)24/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,20,22)