4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid

C15H19NO3 — CID 82322333

IUPAC4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO3/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-10(2)11(3)8-12/h4-6,8,13,16H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyCYICPLKRXUPBBR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.11
Rot. Bonds7

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

4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid (PubChem CID 82322333) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
PubChem CID82322333
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H19NO3/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-10(2)11(3)8-12/h4-6,8,13,16H,1,7,9H2,2-3H3,(H,17,18)
InChIKeyCYICPLKRXUPBBR-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322536
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide
CID 82113874
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
CID 82322077
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid (CID 82322333) is 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
The InChIKey is CYICPLKRXUPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-7-16-13(9-14(17)18)15(19)12-6-5-10(2)11(3)8-12/h4-6,8,13,16H,1,7,9H2,2-3H3,(H,17,18).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid?
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82322333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).