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

C16H23NO4 — CID 82350041

IUPAC4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C16H23NO4/c1-5-6-17-13(9-15(18)19)16(20)12-7-11(3)14(21-4)8-10(12)2/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyXVMDKAUZMWHCEJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.34
Rot. Bonds8

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

4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid (PubChem CID 82350041) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
PubChem CID82350041
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C16H23NO4/c1-5-6-17-13(9-15(18)19)16(20)12-7-11(3)14(21-4)8-10(12)2/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyXVMDKAUZMWHCEJ-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
CID 116918300
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
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
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
3-(ethylamino)-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
CID 82351161
4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82349839

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid (CID 82350041) is 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(=O)c1cc(C)c(OC)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The InChIKey is XVMDKAUZMWHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-6-17-13(9-15(18)19)16(20)12-7-11(3)14(21-4)8-10(12)2/h7-8,13,17H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid?
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid is sourced from PubChem (CID 82350041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).