3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid

C12H14FNO3 — CID 64670730

IUPAC3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-12(2,7-10(15)16)14-11(17)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyZGKGDJGIXUYFIV-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.81
Rot. Bonds4

About 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid

3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64670730) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64670730
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-12(2,7-10(15)16)14-11(17)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyZGKGDJGIXUYFIV-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
CID 64670755
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
3-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 115298547
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
CID 64671459
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
2-amino-2-[(4-fluorobenzoyl)amino]propanoic acid
CID 140553951
3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 64670517
4-bromo-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]benzamide
CID 11291032
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 64670730) is 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is ZGKGDJGIXUYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2,7-10(15)16)14-11(17)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid?
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).