3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

C15H20FNO3 — CID 82322733

IUPAC3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-7-17-13(9-14(18)19)15(20)11-5-6-12(16)10(2)8-11/h5-6,8,13,17H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyBMZMISLEUDHKLQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.55
Rot. Bonds8

About 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (PubChem CID 82322733) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
PubChem CID82322733
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-7-17-13(9-14(18)19)15(20)11-5-6-12(16)10(2)8-11/h5-6,8,13,17H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyBMZMISLEUDHKLQ-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 94263669
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
CID 110831498
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (CID 82322733) is 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is CCCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is BMZMISLEUDHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-4-7-17-13(9-14(18)19)15(20)11-5-6-12(16)10(2)8-11/h5-6,8,13,17H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).