chempirical

Ixazomib citrate

C20H23BCl2N2O9CAS 1239908-20-3517.12 g/mol

Open in Covalent MOL file
NHONHOClClBOOOHOOOHO
Aryl halideBoronic esterCarboxylic acid

Properties

Molecular formula
C20H23BCl2N2O9
Molar mass
517.12 g/mol
Exact mass
516.0874 Da
logP
2.96Crippen estimate
Polar surface area
175.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
11
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1239908-20-3
SMILES
CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
InChIKey
MBOMYENWWXQSNW-AWEZNQCLSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-
  • 2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid
  • MLN 9708
  • (R)-2,2′-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid

Work with Ixazomib citrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ixazomib1072833-77-265 % similar Delorazepam2894-67-932 % similar 2,5-Dichlorobenzoic acid50-79-330 % similar 2,4-D Isobutyl ester1713-15-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Mln97081201902-80-8

Elsewhere

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