CHEBI:96083 - 2-[[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

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ChEBI Name 2-[[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid ChEBI ID CHEBI:96083 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H33FN2O6S Net Charge 0 Average Mass 556.648 Monoisotopic Mass 556.20434 InChI InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27+/m0/s1 InChIKey KSASPYMRGHUFQD-OWOAZTCBSA-N SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing 2-[[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:96083) is a benzoic acids (CHEBI:22723) Manual Xref Database LSM-7462 LINCS View more database links