3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid

C22H25NO4 — CID 120690041

IUPAC3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-3-16-4-8-18(9-5-16)20(24)12-13-21(25)23-19-10-6-17(7-11-19)14-15(2)22(26)27/h4-11,15H,3,12-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyUUXPRPDGFRFKJI-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.11
Rot. Bonds9

About 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120690041) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120690041
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-3-16-4-8-18(9-5-16)20(24)12-13-21(25)23-19-10-6-17(7-11-19)14-15(2)22(26)27/h4-11,15H,3,12-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyUUXPRPDGFRFKJI-UHFFFAOYSA-N
XLogP4.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
CID 120687518
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
4-(4-ethylphenyl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27699850
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
4-(4-ethylphenyl)-N-[4-(methylsulfamoyl)phenyl]-4-oxobutanamide
CID 18159034
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
4-oxo-N-phenyl-4-(4-propylphenyl)butanamide
CID 9341017
N-(4-methylphenyl)-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 94322030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (CID 120690041) is 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is CCc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is UUXPRPDGFRFKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-16-4-8-18(9-5-16)20(24)12-13-21(25)23-19-10-6-17(7-11-19)14-15(2)22(26)27/h4-11,15H,3,12-14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).