AG000LBQ

1239908-20-3 | 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-

AG000LBQ

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CAS Number	1239908-20-3
Catalog Number	AG000LBQ(AGN-PC-0WR43U)
Chemical Name	1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-
IUPAC Name	2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
InChI	InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
InChI Key	MBOMYENWWXQSNW-AWEZNQCLSA-N
MDL Number	MFCD29767859
Molecular Formula	C20H23BCl2N2O9
Molecular Weight	517.1216
SMILES	O=C1C(CC(O)=O)(CC(O)=O)OB([C@@H](NC(CNC(C2=CC(Cl)=CC=C2Cl)=O)=O)CC(C)C)O1
UNII	46CWK97Z3K
Synonyms	Ixazomib citrate, 1239908-20-3, Ixazomib citrate (Ester), UNII-46CWK97Z3K, Ixazomib citrate [USAN], 46CWK97Z3K, Ixazomib citrate (USAN), 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-5-oxo-, 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-, Ninlaro (TN), Ixazomib citrate (JAN/USAN), SCHEMBL4427479, CHEMBL3545432, CHEBI:90939, KS-00000TRH, MBOMYENWWXQSNW-AWEZNQCLSA-N, BCP16600, AKOS030632768, ZINC200299610, CS-1720, SB19502, 2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoyl)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid, HY-10452, FT-0699809, D10131, 2,2'-{2-[(1R)-1-({[(2,5-dichlorobenzoy)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid, 2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid, 2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid, Ixazomib, NINLARO, MLN9708, MLN 9708, MLN-9708, C20-H23-B-Cl2-N2-O9, 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino] acetyl] amino]-3-methylbutyl]-5-oxo-, 2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2- dioxaborolane-4,4-diyl}diacetic acid,

Complexity	797
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	516.087g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	517.119g/mol
Monoisotopic Mass	516.087g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	168A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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