[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C15H20BCl2NO4 — CID 159552394

IUPAC[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILES[2H]c1cc(Cl)c(C(=O)CCC(=O)NC(CC(C)C)B(O)O)c([2H])c1Cl
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)/i3D,8D
InChIKeyXLIDMCDGJWRNIE-IVMPHTLKSA-N
MW362.06 g/mol
LogP2.50
Rot. Bonds8

About [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 159552394) has the molecular formula C15H20BCl2NO4 and a molecular weight of 362.06 g/mol. Its IUPAC name is [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID159552394
Molecular FormulaC15H20BCl2NO4
Molecular Weight362.06 g/mol
Exact Mass361.10
IUPAC Name[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILES[2H]c1cc(Cl)c(C(=O)CCC(=O)NC(CC(C)C)B(O)O)c([2H])c1Cl
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)/i3D,8D
InChIKeyXLIDMCDGJWRNIE-IVMPHTLKSA-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
[(1R)-2,2-dideuterio-1-[[4-(2,5-dichlorophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 158451832
[(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
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402716
[(1R)-1-[[2-[(6-bromo-2,3-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402563
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160849949
[(1R)-1-[(2-aminoacetyl)amino]-3-methylbutyl]boronic acid
CID 53362658
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 159552394) is [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is [2H]c1cc(Cl)c(C(=O)CCC(=O)NC(CC(C)C)B(O)O)c([2H])c1Cl.
What is the InChIKey of [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is XLIDMCDGJWRNIE-IVMPHTLKSA-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)/i3D,8D.
What are the key properties of [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-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 [1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 159552394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).