3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid

C14H16FNO4 — CID 119362286

IUPAC3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO4/c1-16(9-8-14(19)20)13(18)7-6-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyLEGNSESMLBFQFU-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.72
Rot. Bonds7

About 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid

3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid (PubChem CID 119362286) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
PubChem CID119362286
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO4/c1-16(9-8-14(19)20)13(18)7-6-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyLEGNSESMLBFQFU-UHFFFAOYSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methylpentyl)-4-(4-fluorophenyl)-N-methyl-4-oxobutanamide
CID 119659917
4-(4-fluorophenyl)-N',N'-dimethyl-4-oxobutanehydrazide
CID 9163716
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
4-(4-ethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 9441183
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578
3-[2,2-difluoroethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 84597537
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[methyl-[2-(4-propanoylphenoxy)acetyl]amino]propanoic acid
CID 75405754
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317
3-[2-ethoxyethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 81058005
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid (CID 119362286) is 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
The InChIKey is LEGNSESMLBFQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-16(9-8-14(19)20)13(18)7-6-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid?
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).