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

Systemtic Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid Openeye Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid CAS Name: 2-[1-[(4-nitrophenyl)methoxy-oxomethyl]-5-[oxo-(3-sulfoanilino)methyl]-3-pyrrolidinyl]ethanethioic S-acid IUPAC Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid Traditional Name: 2-[1-(4-nitrobenzyl)oxycarbonyl-5-[(3-sulfophenyl)carbamoyl]pyrrolidin-3-yl]thioacetic acid Formula: C21H21N3O9S2 MolecularWeight: 523.53614

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O9S2/c25-19(34)9-14-8-18(20(26)22-15-2-1-3-17(10-15)35(30,31)32)23(11-14)21(27)33-12-13-4-6-16(7-5-13)24(28)29/h1-7,10,14,18H,8-9,11-12H2,(H,22,26)(H,25,34)(H,30,31,32)