4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid

C16H23NO4 — CID 138488251

IUPAC4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid
SMILESCOC(=O)CN(CCC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C16H23NO4/c1-11-5-6-14(13(3)9-11)17(10-15(18)21-4)8-7-12(2)16(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyXGIZULFGNZNFSR-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds7

About 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid

4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid (PubChem CID 138488251) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid
PubChem CID138488251
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid
SMILESCOC(=O)CN(CCC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C16H23NO4/c1-11-5-6-14(13(3)9-11)17(10-15(18)21-4)8-7-12(2)16(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyXGIZULFGNZNFSR-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
propan-2-yl 2-(N,2,4-trimethylanilino)acetate
CID 60967713
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 62002506
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid (CID 138488251) is 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid is COC(=O)CN(CCC(C)C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid?
The InChIKey is XGIZULFGNZNFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-5-6-14(13(3)9-11)17(10-15(18)21-4)8-7-12(2)16(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid?
4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 138488251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).