CHEBI:96279 - 4-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-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 4-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid ChEBI ID CHEBI:96279 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C30H36N2O6S Net Charge 0 Average Mass 552.684 Monoisotopic Mass 552.22941 InChI InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22-,28+/m0/s1 InChIKey VHCZRFPKNWPULV-RXYILKCJSA-N SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing 4-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:96279) is a benzoic acids (CHEBI:22723) Manual Xref Database LSM-7658 LINCS View more database links