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CHEBI:127857 - 4-[[[(2R,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:127857
ChEBI Name4-[[[(2R,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC28H35N3O6
Net Charge0
Average Mass509.603
Monoisotopic Mass509.25259
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O
InChIInChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25-/m0/s1
InChIKeyKUULAZFVSMPUFO-ATLLOTDBSA-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-[[[(2R,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:127857) is a benzoic acids (CHEBI:22723)
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