4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid

C15H21NO3 — CID 82349573

IUPAC4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H21NO3/c1-4-7-16-13(9-14(17)18)15(19)12-8-10(2)5-6-11(12)3/h5-6,8,13,16H,4,7,9H2,1-3H3,(H,17,18)
InChIKeyXNTRGXYJUCUKTE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.33
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid

4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid (PubChem CID 82349573) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
PubChem CID82349573
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H21NO3/c1-4-7-16-13(9-14(17)18)15(19)12-8-10(2)5-6-11(12)3/h5-6,8,13,16H,4,7,9H2,1-3H3,(H,17,18)
InChIKeyXNTRGXYJUCUKTE-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82349643
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-(2-hydroxyethylamino)-4-(2-methoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82322782
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid (CID 82349573) is 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The InChIKey is XNTRGXYJUCUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-7-16-13(9-14(17)18)15(19)12-8-10(2)5-6-11(12)3/h5-6,8,13,16H,4,7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid is sourced from PubChem (CID 82349573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).