3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid

C15H20FNO3 — CID 119347966

IUPAC3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
SMILESCC(CC(=O)NC(C)CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-10(6-12-4-3-5-13(16)9-12)7-14(18)17-11(2)8-15(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFBTVHGYUGRYRNV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.37
Rot. Bonds7

About 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid

3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid (PubChem CID 119347966) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
PubChem CID119347966
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
SMILESCC(CC(=O)NC(C)CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-10(6-12-4-3-5-13(16)9-12)7-14(18)17-11(2)8-15(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFBTVHGYUGRYRNV-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
CID 119350465
(3R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95903648
N-(3-amino-2-methylpropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119997569
N-(3-aminobutyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119499131
N-(1-cyanocyclopropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 71984204
1-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 119350665
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 119359285
N-(3-aminopropyl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119408534
N-(1-amino-2-methylpropan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119524696
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(3-fluorophenyl)acetamide
CID 62092603
2-(ethylsulfonylamino)-N-[1-(3-fluorophenyl)propan-2-yl]acetamide
CID 84590677
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119608606

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid (CID 119347966) is 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid is CC(CC(=O)NC(C)CC(=O)O)Cc1cccc(F)c1.
What is the InChIKey of 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid?
The InChIKey is FBTVHGYUGRYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(6-12-4-3-5-13(16)9-12)7-14(18)17-11(2)8-15(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid?
3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 119347966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).