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

C16H23NO3 — CID 82322816

IUPAC4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(3)12-6-8-13(9-7-12)16(20)14(17-5-2)10-15(18)19/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyABVHHLWXTKEIAV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.84
Rot. Bonds8

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

4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid (PubChem CID 82322816) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
PubChem CID82322816
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(3)12-6-8-13(9-7-12)16(20)14(17-5-2)10-15(18)19/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyABVHHLWXTKEIAV-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
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
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid (CID 82322816) is 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid is CCNC(CC(=O)O)C(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid?
The InChIKey is ABVHHLWXTKEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-11(3)12-6-8-13(9-7-12)16(20)14(17-5-2)10-15(18)19/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid?
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).