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

C17H25NO3 — CID 82322368

IUPAC3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCCCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-10-18-15(11-16(19)20)17(21)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,18H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyGHLRGPQBPTYJDL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.23
Rot. Bonds9

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

3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 82322368) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID82322368
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCCCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-10-18-15(11-16(19)20)17(21)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,18H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyGHLRGPQBPTYJDL-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-(butylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101344
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 82322368) is 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CCCCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is GHLRGPQBPTYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-10-18-15(11-16(19)20)17(21)14-8-6-13(7-9-14)12(2)3/h6-9,12,15,18H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 82322368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).