[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid

C21H23BF2N2O4 — CID 140880244

IUPAC[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1cc(F)ccc1F
InChIInChI=1S/C21H23BF2N2O4/c1-4-21(28)26(18-11-16(23)7-8-17(18)24)12-20(27)25-19(22(29)30)10-15-6-5-13(2)9-14(15)3/h4-9,11,19,29-30H,1,10,12H2,2-3H3,(H,25,27)/t19-/m0/s1
InChIKeyWGPMOOKXWXOABD-IBGZPJMESA-N
MW416.23 g/mol
LogP1.84
Rot. Bonds8

About [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid

[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid (PubChem CID 140880244) has the molecular formula C21H23BF2N2O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
PubChem CID140880244
Molecular FormulaC21H23BF2N2O4
Molecular Weight416.23 g/mol
Exact Mass416.17
IUPAC Name[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1cc(F)ccc1F
InChIInChI=1S/C21H23BF2N2O4/c1-4-21(28)26(18-11-16(23)7-8-17(18)24)12-20(27)25-19(22(29)30)10-15-6-5-13(2)9-14(15)3/h4-9,11,19,29-30H,1,10,12H2,2-3H3,(H,25,27)/t19-/m0/s1
InChIKeyWGPMOOKXWXOABD-IBGZPJMESA-N
XLogP1.84
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid (CID 140880244) is [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)c1cc(F)ccc1F.
What is the InChIKey of [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The InChIKey is WGPMOOKXWXOABD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23BF2N2O4/c1-4-21(28)26(18-11-16(23)7-8-17(18)24)12-20(27)25-19(22(29)30)10-15-6-5-13(2)9-14(15)3/h4-9,11,19,29-30H,1,10,12H2,2-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
[(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid has a molecular weight of 416.23 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(2,5-difluoro-N-prop-2-enoylanilino)acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid is sourced from PubChem (CID 140880244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).