3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid

C15H21NO5 — CID 82322782

IUPAC3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCOc1c(C)cc(C)cc1C(=O)C(CC(=O)O)NCCO
InChIInChI=1S/C15H21NO5/c1-9-6-10(2)15(21-3)11(7-9)14(20)12(8-13(18)19)16-4-5-17/h6-7,12,16-17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyZWBXEETYJLGUFG-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.92
Rot. Bonds8

About 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid

3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 82322782) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
PubChem CID82322782
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCOc1c(C)cc(C)cc1C(=O)C(CC(=O)O)NCCO
InChIInChI=1S/C15H21NO5/c1-9-6-10(2)15(21-3)11(7-9)14(20)12(8-13(18)19)16-4-5-17/h6-7,12,16-17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyZWBXEETYJLGUFG-UHFFFAOYSA-N
XLogP0.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82322789
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
1-(2-methoxy-3,5-dimethylphenyl)-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923528
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
N-(3-hydroxypropyl)-2-methoxy-3,5-dimethylbenzamide
CID 96661449
2-bromo-2-chloro-1-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 116863877
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
4-(2-methoxy-3,5-dimethylphenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350914
2-(2-methoxy-3,5-dimethylanilino)ethanol
CID 82491310
4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82349839
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid (CID 82322782) is 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid is COc1c(C)cc(C)cc1C(=O)C(CC(=O)O)NCCO.
What is the InChIKey of 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is ZWBXEETYJLGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9-6-10(2)15(21-3)11(7-9)14(20)12(8-13(18)19)16-4-5-17/h6-7,12,16-17H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).