[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid

C21H24BFN2O4 — CID 140880261

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-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)c1cccc(F)c1
InChIInChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-7-5-6-17(23)12-18)13-20(26)24-19(22(28)29)11-16-9-8-14(2)10-15(16)3/h4-10,12,19,28-29H,1,11,13H2,2-3H3,(H,24,26)/t19-/m0/s1
InChIKeyKJGNVJUPVOBNRI-IBGZPJMESA-N
MW398.24 g/mol
LogP1.70
Rot. Bonds8

About [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid (PubChem CID 140880261) 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-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid
PubChem CID140880261
Molecular FormulaC21H24BFN2O4
Molecular Weight398.24 g/mol
Exact Mass398.18
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-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)c1cccc(F)c1
InChIInChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-7-5-6-17(23)12-18)13-20(26)24-19(22(28)29)11-16-9-8-14(2)10-15(16)3/h4-10,12,19,28-29H,1,11,13H2,2-3H3,(H,24,26)/t19-/m0/s1
InChIKeyKJGNVJUPVOBNRI-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid (CID 140880261) is [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-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)c1cccc(F)c1.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
The InChIKey is KJGNVJUPVOBNRI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BFN2O4/c1-4-21(27)25(18-7-5-6-17(23)12-18)13-20(26)24-19(22(28)29)11-16-9-8-14(2)10-15(16)3/h4-10,12,19,28-29H,1,11,13H2,2-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[[2-(3-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-(3-fluoro-N-prop-2-enoylanilino)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).