[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C15H20BCl2NO4 — CID 158451832

IUPAC[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILES[2H]C([2H])(C(C)C)[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C15H20BCl2NO4/c1-9(2)7-14(16(22)23)19-15(21)6-5-13(20)11-8-10(17)3-4-12(11)18/h3-4,8-9,14,22-23H,5-7H2,1-2H3,(H,19,21)/t14-/m0/s1/i7D2
InChIKeyXLIDMCDGJWRNIE-ATQGCBJHSA-N
MW362.06 g/mol
LogP2.50
Rot. Bonds8

About [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 158451832) has the molecular formula C15H20BCl2NO4 and a molecular weight of 362.06 g/mol. Its IUPAC name is [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID158451832
Molecular FormulaC15H20BCl2NO4
Molecular Weight362.06 g/mol
Exact Mass361.10
IUPAC Name[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILES[2H]C([2H])(C(C)C)[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C15H20BCl2NO4/c1-9(2)7-14(16(22)23)19-15(21)6-5-13(20)11-8-10(17)3-4-12(11)18/h3-4,8-9,14,22-23H,5-7H2,1-2H3,(H,19,21)/t14-/m0/s1/i7D2
InChIKeyXLIDMCDGJWRNIE-ATQGCBJHSA-N
XLogP2.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-(2,5-dichloro-4-deuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552392
[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552394
[(1S)-1,2,2,3,4,4,4-heptadeuterio-1-[[2,2-dideuterio-4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1R)-2,2,3,4,4,4-hexadeuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1S)-1,2,2,4,4,4-hexadeuterio-1-[[2,2-dideuterio-4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1S)-1,2,2,4,4,4-hexadeuterio-1-[[2,2-dideuterio-4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1R)-2,2,3,4,4,4-hexadeuterio-1-[[2,2-dideuterio-4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1R)-2,2,3,4,4,4-hexadeuterio-1-[[2,2-dideuterio-4-(2,5-dichloro-3,4,6-trideuteriophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1S)-1,3,4,4,4-pentadeuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid;[(1R)-3,4,4,4-tetradeuterio-1-[[2,2-dideuterio-4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-(trideuteriomethyl)butyl]boronic acid
CID 158451821
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
(2R)-2-[2-[3-(2,5-dichlorophenyl)-3-oxopropanoyl]hydrazinyl]-4-methylpentanoic acid
CID 158383588
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
CID 108796899

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 158451832) is [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is [2H]C([2H])(C(C)C)[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)B(O)O.
What is the InChIKey of [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is XLIDMCDGJWRNIE-ATQGCBJHSA-N. The full InChI is InChI=1S/C15H20BCl2NO4/c1-9(2)7-14(16(22)23)19-15(21)6-5-13(20)11-8-10(17)3-4-12(11)18/h3-4,8-9,14,22-23H,5-7H2,1-2H3,(H,19,21)/t14-/m0/s1/i7D2.
What are the key properties of [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 362.06 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 158451832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).