4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid

C15H19NO4 — CID 82322536

IUPAC4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H19NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h3,5-8,13,16H,1,4,9-10H2,2H3,(H,17,18)
InChIKeyUICBBXJZTIXLPV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.89
Rot. Bonds9

About 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid

4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid (PubChem CID 82322536) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
PubChem CID82322536
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H19NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h3,5-8,13,16H,1,4,9-10H2,2H3,(H,17,18)
InChIKeyUICBBXJZTIXLPV-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic 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

1-(4-ethoxyphenyl)-2-(prop-2-enylamino)propan-1-one
CID 82100798
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
CID 82322077
1-(4-ethoxyphenyl)-2-(2-methylpropylamino)propan-1-one
CID 82100788
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
2-[2-(dimethylamino)ethylamino]-1-(4-ethoxyphenyl)propan-1-one
CID 82100821
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid (CID 82322536) is 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The InChIKey is UICBBXJZTIXLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h3,5-8,13,16H,1,4,9-10H2,2H3,(H,17,18).
What are the key properties of 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82322536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).