2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid

C13H16FNO3 — CID 79806593

IUPAC2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-13(4-2,12(17)18)15-11(16)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXDXHIVUNSRVKBI-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.20
Rot. Bonds5

About 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid

2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid (PubChem CID 79806593) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
PubChem CID79806593
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-13(4-2,12(17)18)15-11(16)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXDXHIVUNSRVKBI-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
2-amino-2-[(4-fluorobenzoyl)amino]propanoic acid
CID 140553951
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
2-ethyl-2-(pyrimidine-5-carbonylamino)butanoic acid
CID 102921592
4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide
CID 3916831
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
2-ethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79814143

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid (CID 79806593) is 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid is CCC(CC)(NC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid?
The InChIKey is XDXHIVUNSRVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-13(4-2,12(17)18)15-11(16)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid?
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 79806593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).