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

C24H29BFN3O5 — CID 142595821

IUPAC[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCC(c1ccc(F)c(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C)C
InChIInChI=1S/C24H29BFN3O5/c1-16(19(15-27)24(31)29(2)3)18-9-10-20(26)21(14-18)34-12-11-23(30)28-22(25(32)33)13-17-7-5-4-6-8-17/h4-10,14,16,19,22,32-33H,11-13H2,1-3H3,(H,28,30)
InChIKeyQDQIHPGTXAGFRZ-UHFFFAOYSA-N
MW469.32 g/mol
LogP1.67
Rot. Bonds11

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

[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 142595821) has the molecular formula C24H29BFN3O5 and a molecular weight of 469.32 g/mol. Its IUPAC name is [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID142595821
Molecular FormulaC24H29BFN3O5
Molecular Weight469.32 g/mol
Exact Mass469.22
IUPAC Name[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCC(c1ccc(F)c(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C)C
InChIInChI=1S/C24H29BFN3O5/c1-16(19(15-27)24(31)29(2)3)18-9-10-20(26)21(14-18)34-12-11-23(30)28-22(25(32)33)13-17-7-5-4-6-8-17/h4-10,14,16,19,22,32-33H,11-13H2,1-3H3,(H,28,30)
InChIKeyQDQIHPGTXAGFRZ-UHFFFAOYSA-N
XLogP1.67
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 51.67
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

[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 147589383
[(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
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
N-(1-cyanopropyl)-3-phenoxypropanamide
CID 61119277
[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822360
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 142595821) is [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is CC(c1ccc(F)c(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1)C(C#N)C(=O)N(C)C.
What is the InChIKey of [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is QDQIHPGTXAGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BFN3O5/c1-16(19(15-27)24(31)29(2)3)18-9-10-20(26)21(14-18)34-12-11-23(30)28-22(25(32)33)13-17-7-5-4-6-8-17/h4-10,14,16,19,22,32-33H,11-13H2,1-3H3,(H,28,30).
What are the key properties of [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 469.32 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142595821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).