3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid

C16H23NO4 — CID 82322789

IUPAC3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(C(=O)C(CC(=O)O)NCCO)c1C
InChIInChI=1S/C16H23NO4/c1-9-7-10(2)12(4)15(11(9)3)16(21)13(8-14(19)20)17-5-6-18/h7,13,17-18H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyHIZDQZZYRCCLGG-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.53
Rot. Bonds7

About 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid

3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid (PubChem CID 82322789) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
PubChem CID82322789
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(C(=O)C(CC(=O)O)NCCO)c1C
InChIInChI=1S/C16H23NO4/c1-9-7-10(2)12(4)15(11(9)3)16(21)13(8-14(19)20)17-5-6-18/h7,13,17-18H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyHIZDQZZYRCCLGG-UHFFFAOYSA-N
XLogP1.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82322782
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
2-amino-3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 116920632
2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116923293
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The IUPAC name of 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid (CID 82322789) is 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid.
What is the SMILES notation for 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The canonical SMILES for 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid is Cc1cc(C)c(C)c(C(=O)C(CC(=O)O)NCCO)c1C.
What is the InChIKey of 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The InChIKey is HIZDQZZYRCCLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-9-7-10(2)12(4)15(11(9)3)16(21)13(8-14(19)20)17-5-6-18/h7,13,17-18H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid is sourced from PubChem (CID 82322789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).