(2R,3S)-2-[4-[(E)-2-acetamidoethenyl]sulfanyl-5-methoxycarbonyl-1H-pyrrol-2-yl]-3-sulfooxy-butanoic acid

Systemtic Name: (2R,3S)-2-[4-[(E)-2-acetamidoethenyl]sulfanyl-5-methoxycarbonyl-1H-pyrrol-2-yl]-3-sulfooxy-butanoic acid Openeye Name: (2R,3S)-2-[4-[(E)-2-acetamidovinyl]sulfanyl-5-methoxycarbonyl-1H-pyrrol-2-yl]-3-sulfooxy-butanoic acid CAS Name: (2R,3S)-2-[4-[[(E)-2-acetamidoethenyl]thio]-5-methoxycarbonyl-1H-pyrrol-2-yl]-3-sulfooxybutanoic acid IUPAC Name: (2R,3S)-2-[4-[(E)-2-acetamidoethenyl]sulfanyl-5-methoxycarbonyl-1H-pyrrol-2-yl]-3-sulfooxybutanoic acid Traditional Name: (2R,3S)-2-[4-[[(E)-2-acetamidovinyl]thio]-5-carbomethoxy-1H-pyrrol-2-yl]-3-sulfoxy-butyric acid Formula: C14H18N2O9S2 MolecularWeight: 422.43072

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C1=CC(=C(N1)C(=O)OC)SC=CNC(=O)C)C(=O)O)OS(=O)(=O)O

Isomeric SMILES

C[C@@H]([C@@H](C1=CC(=C(N1)C(=O)OC)S/C=C/NC(=O)C)C(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C14H18N2O9S2/c1-7(25-27(21,22)23)11(13(18)19)9-6-10(12(16-9)14(20)24-3)26-5-4-15-8(2)17/h4-7,11,16H,1-3H3,(H,15,17)(H,18,19)(H,21,22,23)/b5-4+/t7-,11-/m0/s1