2-(5-acetamido-2-fluoroanilino)butanoic acid

C12H15FN2O3 — CID 115352424

IUPAC2-(5-acetamido-2-fluoroanilino)butanoic acid
SMILESCCC(Nc1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15-11-6-8(14-7(2)16)4-5-9(11)13/h4-6,10,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyHWFLFZXWXNXICN-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.06
Rot. Bonds5

About 2-(5-acetamido-2-fluoroanilino)butanoic acid

2-(5-acetamido-2-fluoroanilino)butanoic acid (PubChem CID 115352424) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-(5-acetamido-2-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name2-(5-acetamido-2-fluoroanilino)butanoic acid
PubChem CID115352424
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-(5-acetamido-2-fluoroanilino)butanoic acid
SMILESCCC(Nc1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15-11-6-8(14-7(2)16)4-5-9(11)13/h4-6,10,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyHWFLFZXWXNXICN-UHFFFAOYSA-N
XLogP2.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-fluoro-3-(pentan-3-ylamino)phenyl]acetamide
CID 43672597
2-(5-acetamido-2-methoxyanilino)butanoic acid
CID 115352715
N-[4-fluoro-3-(hexan-2-ylamino)phenyl]acetamide
CID 43778939
methyl 2-(3-acetamido-4-fluoroanilino)butanoate
CID 110209270
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
N-[4-fluoro-3-(5-methylhexan-2-ylamino)phenyl]acetamide
CID 43672568
2-[(4-acetamido-2-fluorophenyl)sulfonylamino]butanoic acid
CID 43427428
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
2-(3-carbamoyl-4-fluoroanilino)butanoic acid
CID 115352673
2-[(5-acetamido-2-fluorophenyl)sulfamoyl]propanoic acid
CID 61455348
N-(5-acetamido-2-fluorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705048
N-(3-acetamido-4-fluorophenyl)-2,2-difluoroacetamide
CID 113220904

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-fluoroanilino)butanoic acid?
The IUPAC name of 2-(5-acetamido-2-fluoroanilino)butanoic acid (CID 115352424) is 2-(5-acetamido-2-fluoroanilino)butanoic acid.
What is the SMILES notation for 2-(5-acetamido-2-fluoroanilino)butanoic acid?
The canonical SMILES for 2-(5-acetamido-2-fluoroanilino)butanoic acid is CCC(Nc1cc(NC(C)=O)ccc1F)C(=O)O.
What is the InChIKey of 2-(5-acetamido-2-fluoroanilino)butanoic acid?
The InChIKey is HWFLFZXWXNXICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15-11-6-8(14-7(2)16)4-5-9(11)13/h4-6,10,15H,3H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-(5-acetamido-2-fluoroanilino)butanoic acid?
2-(5-acetamido-2-fluoroanilino)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-fluoroanilino)butanoic acid is sourced from PubChem (CID 115352424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).