4-methylbenzenesulfonic acid; (4-nitrophenyl) 2-[2-[3-azanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethanoylamino]ethanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl) 2-[2-[3-azanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethanoylamino]ethanoate Openeye Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl) 2-[[2-(3-amino-2,5-dioxo-pyrrolidin-1-yl)acetyl]amino]acetate CAS Name: 2-[[2-(3-amino-2,5-dioxo-1-pyrrolidinyl)-1-oxoethyl]amino]acetic acid (4-nitrophenyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl) 2-[[2-(3-amino-2,5-dioxopyrrolidin-1-yl)acetyl]amino]acetate Traditional Name: 2-[[2-(3-amino-2,5-diketo-pyrrolidino)acetyl]amino]acetic acid (4-nitrophenyl) ester; tosylic acid Formula: C21H22N4O10S MolecularWeight: 522.48518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(C(=O)N(C1=O)CC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(C(=O)N(C1=O)CC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C14H14N4O7.C7H8O3S/c15-10-5-12(20)17(14(10)22)7-11(19)16-6-13(21)25-9-3-1-8(2-4-9)18(23)24;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,10H,5-7,15H2,(H,16,19);2-5H,1H3,(H,8,9,10)