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

Systemtic Name: 3-[[(2S,4S)-1-[(4-nitrophenyl)carbonyloxymethyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 3-[[(2S,4S)-1-[(4-nitrobenzoyl)oxymethyl]-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 3-[[[(2S,4S)-4-mercapto-1-[[(4-nitrophenyl)-oxomethoxy]methyl]-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[(2S,4S)-1-[(4-nitrobenzoyl)oxymethyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 3-[[(2S,4S)-4-mercapto-1-[(4-nitrobenzoyl)oxymethyl]prolyl]amino]benzoic acid Formula: C20H19N3O7S MolecularWeight: 445.44576

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1[C@@H](CN([C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)COC(=O)C3=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)11-30-20(27)12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1