4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid

C12H15NO4 — CID 54868294

IUPAC4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)c(C)c1O
InChIInChI=1S/C12H15NO4/c1-7-3-4-9(8(2)12(7)17)13-10(14)5-6-11(15)16/h3-4,17H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYFHFXDFRAGQLAO-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.81
Rot. Bonds4

About 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid

4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 54868294) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID54868294
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)c(C)c1O
InChIInChI=1S/C12H15NO4/c1-7-3-4-9(8(2)12(7)17)13-10(14)5-6-11(15)16/h3-4,17H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYFHFXDFRAGQLAO-UHFFFAOYSA-N
XLogP1.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 63307779
4-(3-methoxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868313
N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxyacetamide
CID 64590774
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
2-(3-chlorophenyl)-N-(3-hydroxy-2,4-dimethylphenyl)acetamide
CID 122133355
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 54868212
2-(4-aminopiperidin-1-yl)-N-(3-hydroxy-2,4-dimethylphenyl)acetamide
CID 79327471
4-[3-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutanoic acid
CID 46761186
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid (CID 54868294) is 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CCC(=O)O)c(C)c1O.
What is the InChIKey of 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is YFHFXDFRAGQLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-3-4-9(8(2)12(7)17)13-10(14)5-6-11(15)16/h3-4,17H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid?
4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54868294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).