[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid

C24H29BFN3O5 — CID 147589383

IUPAC[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCN(C)C(=O)C(C#N)CCc1ccc(F)c(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C24H29BFN3O5/c1-29(2)24(31)19(16-27)10-8-18-9-11-20(26)21(14-18)34-13-12-23(30)28-22(25(32)33)15-17-6-4-3-5-7-17/h3-7,9,11,14,19,22,32-33H,8,10,12-13,15H2,1-2H3,(H,28,30)/t19?,22-/m0/s1
InChIKeyFXZDVUMZEKPWHA-BPARTEKVSA-N
MW469.32 g/mol
LogP1.49
Rot. Bonds12

About [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 147589383) has the molecular formula C24H29BFN3O5 and a molecular weight of 469.32 g/mol. Its IUPAC name is [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID147589383
Molecular FormulaC24H29BFN3O5
Molecular Weight469.32 g/mol
Exact Mass469.22
IUPAC Name[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCN(C)C(=O)C(C#N)CCc1ccc(F)c(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C24H29BFN3O5/c1-29(2)24(31)19(16-27)10-8-18-9-11-20(26)21(14-18)34-13-12-23(30)28-22(25(32)33)15-17-6-4-3-5-7-17/h3-7,9,11,14,19,22,32-33H,8,10,12-13,15H2,1-2H3,(H,28,30)/t19?,22-/m0/s1
InChIKeyFXZDVUMZEKPWHA-BPARTEKVSA-N
XLogP1.49
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 142595821
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174105983
3-(4-chlorophenyl)-2-cyano-N,N-dimethylpropanamide
CID 82116808
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822360
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethyl-3-phenylpropanamide;hydrochloride
CID 120610630
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
[(1R)-1-[2-[3-[4-[bis(oxan-4-yl)amino]-3-cyano-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135864

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 147589383) is [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is CN(C)C(=O)C(C#N)CCc1ccc(F)c(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is FXZDVUMZEKPWHA-BPARTEKVSA-N. The full InChI is InChI=1S/C24H29BFN3O5/c1-29(2)24(31)19(16-27)10-8-18-9-11-20(26)21(14-18)34-13-12-23(30)28-22(25(32)33)15-17-6-4-3-5-7-17/h3-7,9,11,14,19,22,32-33H,8,10,12-13,15H2,1-2H3,(H,28,30)/t19?,22-/m0/s1.
What are the key properties of [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 469.32 g/mol, XLogP of 1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 147589383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).