[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid

C21H26BFN2O4 — CID 75307019

IUPAC[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccc(F)cc1)B(O)O
InChIInChI=1S/C21H26BFN2O4/c1-14(2)12-19(22(28)29)25-20(26)13-18(15-8-10-17(23)11-9-15)24-21(27)16-6-4-3-5-7-16/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJYNZVDKPISYXEK-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.23
Rot. Bonds9

About [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid

[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 75307019) has the molecular formula C21H26BFN2O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID75307019
Molecular FormulaC21H26BFN2O4
Molecular Weight400.26 g/mol
Exact Mass400.20
IUPAC Name[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccc(F)cc1)B(O)O
InChIInChI=1S/C21H26BFN2O4/c1-14(2)12-19(22(28)29)25-20(26)13-18(15-8-10-17(23)11-9-15)24-21(27)16-6-4-3-5-7-16/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJYNZVDKPISYXEK-UHFFFAOYSA-N
XLogP2.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
N-[3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46647738
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 45139393
N-[(1S)-3-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 2452944
N-[(1S)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 9210450
[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 75306545
[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139395

Frequently Asked Questions

What is the IUPAC name of [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid (CID 75307019) is [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccc(F)cc1)B(O)O.
What is the InChIKey of [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is JYNZVDKPISYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O4/c1-14(2)12-19(22(28)29)25-20(26)13-18(15-8-10-17(23)11-9-15)24-21(27)16-6-4-3-5-7-16/h3-11,14,18-19,28-29H,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 400.26 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 75307019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).