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CHEBI:96306 - 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:96306
ChEBI Name4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC32H35N3O5
Net Charge0
Average Mass541.648
Monoisotopic Mass541.25767
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29+/m0/s1
InChIKeyFGMBKJAJBFHUEJ-SBZVUBOMSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:96306) is a benzoic acids (CHEBI:22723)
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