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

Systemtic Name: 3-[[(2S,4S)-1-(4-nitrophenyl)-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 3-[[(2S,4S)-1-(4-nitrophenyl)-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 3-[[[(2S,4S)-4-mercapto-1-(4-nitrophenyl)-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[(2S,4S)-1-(4-nitrophenyl)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 3-[[(2S,4S)-4-mercapto-1-(4-nitrophenyl)prolyl]amino]benzoic acid Formula: C18H17N3O5S MolecularWeight: 387.40968

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C18H17N3O5S/c22-17(19-12-3-1-2-11(8-12)18(23)24)16-9-15(27)10-20(16)13-4-6-14(7-5-13)21(25)26/h1-8,15-16,27H,9-10H2,(H,19,22)(H,23,24)/t15-,16-/m0/s1