3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid

C16H23NO3 — CID 82320825

IUPAC3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
SMILESCCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-5-6-15(18)17(10-13(4)16(19)20)14-8-7-11(2)9-12(14)3/h7-9,13H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyOUZLXPWVYBZQCT-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds6

About 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid

3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid (PubChem CID 82320825) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
PubChem CID82320825
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
SMILESCCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-5-6-15(18)17(10-13(4)16(19)20)14-8-7-11(2)9-12(14)3/h7-9,13H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyOUZLXPWVYBZQCT-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
N-(2,4-dimethylphenyl)-N-ethyl-2-methylpropanamide
CID 78853766
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891733
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
2-chloro-N-(2,4-dimethylphenyl)-N-ethylacetamide
CID 131561562
N-(2,4-dimethylphenyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]butanamide
CID 1017039
N-(2,5-dimethylphenyl)-N-ethyl-4-methylpentanamide
CID 78853870

Frequently Asked Questions

What is the IUPAC name of 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid (CID 82320825) is 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid is CCCC(=O)N(CC(C)C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid?
The InChIKey is OUZLXPWVYBZQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-6-15(18)17(10-13(4)16(19)20)14-8-7-11(2)9-12(14)3/h7-9,13H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid?
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).