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ML604440

CAT: 0931-T12079-04Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T12079-04Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1140517-08-3
Target
Proteasome
Related Pathways
Proteases/Proteasome, Ubiquitination
Purity
0.9706
Bioactivity
ML604440 is a cell permeable proteasome β1i (LMP2) subunit inhibitor.
Smiles
C(NC(C(N[C@@H](CC(C)C)B(O)O)=O)(C)C)(=O)C1=C(C(F)(F)F)C=CC=C1
Molecular Formula
C17H24BF3N2O4
Molecular Weight
388.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(1R)-3-methyl-1-[[2-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]propanoyl]amino]butyl]boronic acid
CAS Number1140517-08-3
PubChem CID57655545
IUPAC Name[(1R)-3-methyl-1-[[2-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]propanoyl]amino]butyl]boronic acid
Molecular FormulaC17H24BF3N2O4
Molecular Weight388.2
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity527
SMILES
B([C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C1=CC=CC=C1C(F)(F)F)(O)O
InChI
InChI=1S/C17H24BF3N2O4/c1-10(2)9-13(18(26)27)22-15(25)16(3,4)23-14(24)11-7-5-6-8-12(11)17(19,20)21/h5-8,10,13,26-27H,9H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKey
IRZZVDHGNHGNAI-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of [(1R)-3-methyl-1-[[2-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]propanoyl]amino]butyl]boronic acid
CAS: 1140517-08-3
CID: 57655545
Formula: C17H24BF3N2O4
MW: 388.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass388.1781219
Monoisotopic Mass388.1781219
Topological Polar Surface Area98.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP04242-01ML604440
A18826-100ML604440 100mg
A18826-50ML604440 50mg
A18826-25ML604440 25mg
A18826-10ML604440 10mg
A18826-5ML604440 5mg
A18826-1ML604440 1mg
A18826-10mM-DML604440 10mM * 1mL in DMSO

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