4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid

C13H17NO4 — CID 79437298

IUPAC4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)NCCO)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)11(13(17)18)8-12(16)14-6-7-15/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyQABPPRHRIRKQAF-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.66
Rot. Bonds6

About 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid

4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 79437298) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID79437298
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)NCCO)C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)11(13(17)18)8-12(16)14-6-7-15/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyQABPPRHRIRKQAF-UHFFFAOYSA-N
XLogP0.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
CID 112515602
4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
3-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119177620
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
CID 139019737
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
N-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 43389073
N-(2-methoxyethyl)-4-methyl-3-(4-methylphenyl)pentanamide
CID 110355408
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
CID 139019730

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid (CID 79437298) is 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(CC(=O)NCCO)C(=O)O)cc1.
What is the InChIKey of 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is QABPPRHRIRKQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-2-4-10(5-3-9)11(13(17)18)8-12(16)14-6-7-15/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 79437298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).