[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

C14H18BBrCl2N2O4 — CID 145402716

IUPAC[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Br)c1Cl)B(O)O
InChIInChI=1S/C14H18BBrCl2N2O4/c1-7(2)5-10(15(23)24)20-11(21)6-19-14(22)12-9(17)4-3-8(16)13(12)18/h3-4,7,10,23-24H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyRLWRPMYDSHDURZ-JTQLQIEISA-N
MW439.93 g/mol
LogP2.03
Rot. Bonds7

About [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 145402716) has the molecular formula C14H18BBrCl2N2O4 and a molecular weight of 439.93 g/mol. Its IUPAC name is [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID145402716
Molecular FormulaC14H18BBrCl2N2O4
Molecular Weight439.93 g/mol
Exact Mass437.99
IUPAC Name[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Br)c1Cl)B(O)O
InChIInChI=1S/C14H18BBrCl2N2O4/c1-7(2)5-10(15(23)24)20-11(21)6-19-14(22)12-9(17)4-3-8(16)13(12)18/h3-4,7,10,23-24H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyRLWRPMYDSHDURZ-JTQLQIEISA-N
XLogP2.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(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
3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402753
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R)-3-methyl-1-[[2-[(2,3,5-trichlorobenzoyl)amino]acetyl]amino]butyl]boronic acid
CID 175673881
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
[(1R)-1-[[2-[[2,5-dibromo-3-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 145402830
3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402701
[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
3-bromo-2,6-dichlorobenzoyl chloride
CID 171032868

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 145402716) is [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Br)c1Cl)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is RLWRPMYDSHDURZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BBrCl2N2O4/c1-7(2)5-10(15(23)24)20-11(21)6-19-14(22)12-9(17)4-3-8(16)13(12)18/h3-4,7,10,23-24H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1.
What are the key properties of [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 439.93 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[(3-bromo-2,6-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 145402716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).