4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid

C16H23NO3 — CID 82322366

IUPAC4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-9-17-14(10-15(18)19)16(20)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPNAISSCIYNBNCZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.84
Rot. Bonds8

About 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid

4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid (PubChem CID 82322366) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
PubChem CID82322366
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-9-17-14(10-15(18)19)16(20)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPNAISSCIYNBNCZ-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

3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid (CID 82322366) is 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid?
The InChIKey is PNAISSCIYNBNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-9-17-14(10-15(18)19)16(20)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid?
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic 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-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid is sourced from PubChem (CID 82322366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).