3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 3-[[[4-mercapto-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 3-[[4-mercapto-1-(4-nitrobenzyl)oxycarbonyl-prolyl]amino]benzoic acid Formula: C20H19N3O7S MolecularWeight: 445.44576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=CC=CC(=C2)C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

Isomeric SMILES

C1C(CN(C1C(=O)NC2=CC=CC(=C2)C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

InChI

InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)