[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid

C21H24BFN2O4 — CID 140880289

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1ccccc1F
InChIInChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-8-6-5-7-17(18)23)13-20(26)24-19(22(28)29)12-16-10-9-14(2)11-15(16)3/h4-11,19,28-29H,1,12-13H2,2-3H3,(H,24,26)/t19-/m0/s1
InChIKeyBLDPQPOUIDGHGL-IBGZPJMESA-N
MW398.24 g/mol
LogP1.70
Rot. Bonds8

About [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid (PubChem CID 140880289) has the molecular formula C21H24BFN2O4 and a molecular weight of 398.24 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid
PubChem CID140880289
Molecular FormulaC21H24BFN2O4
Molecular Weight398.24 g/mol
Exact Mass398.18
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1ccccc1F
InChIInChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-8-6-5-7-17(18)23)13-20(26)24-19(22(28)29)12-16-10-9-14(2)11-15(16)3/h4-11,19,28-29H,1,12-13H2,2-3H3,(H,24,26)/t19-/m0/s1
InChIKeyBLDPQPOUIDGHGL-IBGZPJMESA-N
XLogP1.70
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 16017731
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CID 4877960
N-[2-(4-fluorophenyl)ethyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 2548450
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2-[ethyl-[2-oxo-2-(2-phenylanilino)ethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4879579
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16306652
(E)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 25162428
N-[[3-(4-acetamidophenyl)phenyl]methyl]-2-amino-N-methylacetamide;hydrochloride
CID 134143197
2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-N-(4-methyl-benzyl)-acetamide
CID 861109
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2471624
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-phenylethyl)acetamide
CID 2580282
2-[[2-[benzyl(ethyl)amino]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8533565

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid (CID 140880289) is [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1ccccc1F.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The InChIKey is BLDPQPOUIDGHGL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-8-6-5-7-17(18)23)13-20(26)24-19(22(28)29)12-16-10-9-14(2)11-15(16)3/h4-11,19,28-29H,1,12-13H2,2-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid has a molecular weight of 398.24 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).