4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid

C16H23NO4 — CID 82322813

IUPAC4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)c1ccc(C(=O)C(CC(=O)O)NCCO)cc1
InChIInChI=1S/C16H23NO4/c1-3-11(2)12-4-6-13(7-5-12)16(21)14(10-15(19)20)17-8-9-18/h4-7,11,14,17-18H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyCFTOZTFYLQLIEJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.81
Rot. Bonds9

About 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid

4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 82322813) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID82322813
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)c1ccc(C(=O)C(CC(=O)O)NCCO)cc1
InChIInChI=1S/C16H23NO4/c1-3-11(2)12-4-6-13(7-5-12)16(21)14(10-15(19)20)17-8-9-18/h4-7,11,14,17-18H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyCFTOZTFYLQLIEJ-UHFFFAOYSA-N
XLogP1.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82322789
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 82322813) is 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid is CCC(C)c1ccc(C(=O)C(CC(=O)O)NCCO)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is CFTOZTFYLQLIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-11(2)12-4-6-13(7-5-12)16(21)14(10-15(19)20)17-8-9-18/h4-7,11,14,17-18H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid?
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).