4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid

C14H15F2NO4 — CID 119352843

IUPAC4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO4/c15-10-4-3-9(8-11(10)16)12(18)5-6-13(19)17-7-1-2-14(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21)
InChIKeySKJCGVXICZKACZ-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.91
Rot. Bonds8

About 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid

4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 119352843) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID119352843
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO4/c15-10-4-3-9(8-11(10)16)12(18)5-6-13(19)17-7-1-2-14(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21)
InChIKeySKJCGVXICZKACZ-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
4-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119431245
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
4-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]-4-oxobutanamide
CID 120651525
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
N-(3-aminopropyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119407638
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
5-[3-(2,5-difluorophenyl)propanoylamino]pentanoic acid
CID 119234208
5-(3,4-difluorophenyl)-5-oxopentanoate
CID 7009057
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid (CID 119352843) is 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)CCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is SKJCGVXICZKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-10-4-3-9(8-11(10)16)12(18)5-6-13(19)17-7-1-2-14(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid?
4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 119352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).