AG000QJT

1201902-80-8 | 1,3,2-Dioxaborinane-4-acetic acid, 4-carboxy-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-

AG000QJT

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CAS Number	1201902-80-8
Catalog Number	AG000QJT(AGN-PC-0PECJJ)
Chemical Name	1,3,2-Dioxaborinane-4-acetic acid, 4-carboxy-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-
IUPAC Name	4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
InChI	InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
InChI Key	YTXSYWAKVMZICI-PVCZSOGJSA-N
MDL Number	MFCD18251437
Molecular Formula	C20H23BCl2N2O9
Molecular Weight	517.1216
SMILES	CC(C[C@@H](B1OC(=O)CC(O1)(CC(=O)O)C(=O)O)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)C
Synonyms	ixazomib, MLN 9708, MLN-9708, MLN9708, Ninlaro, 1201902-80-8, MLN9708, MLN-9708, 4-(carboxymethyl)-2-((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid, MLN 9708, Ixazomib Citrate (MLN9708), 4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid, 4-(carboxymethyl)-2-[(1R)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid, Nattokinase, 1,3,2-Dioxaborinane-4-acetic acid, 4-carboxy-2-((1R)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-6-oxo-, 4-Carboxy-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-acetic acid, 1,3,2-Dioxaborinane-4-acetic acid, 4-carboxy-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-, AK543169, 133876-92-3, C20H23BCl2N2O9, SCHEMBL4415508, CHEMBL1813256, CTK4B1740, KS-00000TMU, MLN9708 (Ixazomib citrate)), DTXSID10152721, YTXSYWAKVMZICI-PVCZSOGJSA-N, Ixazomib Citrate (MLN-9708), EX-A2106, ABP000733, MFCD18251437, s2181, AKOS015994885, ACN-041492, BCP9000957, RL00792, SB19503, NCGC00249612-01, AB0033792, FT-0660373, SW219744-1, X7548, MLN9708,MLN-9708,MLN 9708/, S-7688, J-514864, 4-(r,s)-(carboxymethyl)-2-((r)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid, 4-(RS)-(carboxymethyl)-2-((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic Acid, Ixazomib, Ixazomib citrate, NINLARO, UNII-E8R04MBQ04, cc-436, E8R04MBQ04, A4007, C548400, 1239908-20-3,

Complexity	815
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	10
Topological Polar Surface Area	168A^2
Undefined Atom Stereocenter Count	1
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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