2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-oxidanyl-5-sulfo-phenyl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid

Systemtic Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-oxidanyl-5-sulfo-phenyl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid Openeye Name: 2-[5-[(2-hydroxy-5-sulfo-phenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioic S-acid CAS Name: 2-[5-[(2-hydroxy-5-sulfoanilino)-oxomethyl]-1-[(4-nitrophenyl)methoxy-oxomethyl]-3-pyrrolidinyl]ethanethioic S-acid IUPAC Name: 2-[5-[(2-hydroxy-5-sulfophenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioic S-acid Traditional Name: 2-[5-[(2-hydroxy-5-sulfo-phenyl)carbamoyl]-1-(4-nitrobenzyl)oxycarbonyl-pyrrolidin-3-yl]thioacetic acid Formula: C21H21N3O10S2 MolecularWeight: 539.53554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O10S2/c25-18-6-5-15(36(31,32)33)9-16(18)22-20(27)17-7-13(8-19(26)35)10-23(17)21(28)34-11-12-1-3-14(4-2-12)24(29)30/h1-6,9,13,17,25H,7-8,10-11H2,(H,22,27)(H,26,35)(H,31,32,33)