4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid

C15H21NO4 — CID 82322530

IUPAC4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H21NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYPNZYZNQASKPAV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds9

About 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid

4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid (PubChem CID 82322530) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
PubChem CID82322530
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C15H21NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYPNZYZNQASKPAV-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322536
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-(4-ethoxyphenoxy)-2-(propylamino)butanamide
CID 63039148
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid (CID 82322530) is 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(=O)c1ccc(OCC)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid?
The InChIKey is YPNZYZNQASKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-9-16-13(10-14(17)18)15(19)11-5-7-12(8-6-11)20-4-2/h5-8,13,16H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid?
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.11, 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-(propylamino)butanoic acid is sourced from PubChem (CID 82322530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).