4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid

C14H17NO3 — CID 576733

IUPAC4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-8-15-12(14(17)18)9-13(16)11-6-4-10(2)5-7-11/h3-7,12,15H,1,8-9H2,2H3,(H,17,18)
InChIKeyGAFHZMCUZTVWOQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds7

About 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid

4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 576733) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID576733
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-8-15-12(14(17)18)9-13(16)11-6-4-10(2)5-7-11/h3-7,12,15H,1,8-9H2,2H3,(H,17,18)
InChIKeyGAFHZMCUZTVWOQ-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.80
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

2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581186
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
(2R)-4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683168
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
CID 82322077
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322536

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 576733) is 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is GAFHZMCUZTVWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-8-15-12(14(17)18)9-13(16)11-6-4-10(2)5-7-11/h3-7,12,15H,1,8-9H2,2H3,(H,17,18).
What are the key properties of 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid?
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 576733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).