5-[[(2S,4S)-1-ethanoyl-4-ethanoylsulfanyl-pyrrolidin-2-yl]carbonylamino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[(2S,4S)-1-ethanoyl-4-ethanoylsulfanyl-pyrrolidin-2-yl]carbonylamino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[(2S,4S)-1-acetyl-4-acetylsulfanyl-pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[(2S,4S)-1-acetyl-4-(acetylthio)-2-pyrrolidinyl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[(2S,4S)-1-acetyl-4-(acetylthio)prolyl]amino]isophthalic acid Formula: C17H18N2O7S MolecularWeight: 394.39902

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC(CC1C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)SC(=O)C

Isomeric SMILES

CC(=O)N1C[C@H](C[C@H]1C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)SC(=O)C

InChI

InChI=1S/C17H18N2O7S/c1-8(20)19-7-13(27-9(2)21)6-14(19)15(22)18-12-4-10(16(23)24)3-11(5-12)17(25)26/h3-5,13-14H,6-7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1