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

C21H23NO5 — CID 120690042

IUPAC3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-14(21(25)26)13-15-3-7-17(8-4-15)22-20(24)12-11-19(23)16-5-9-18(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyJSJALNGMKHSKOA-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.56
Rot. Bonds9

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

3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120690042) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120690042
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-14(21(25)26)13-15-3-7-17(8-4-15)22-20(24)12-11-19(23)16-5-9-18(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyJSJALNGMKHSKOA-UHFFFAOYSA-N
XLogP3.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
4-(4-methoxyphenyl)-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108727456
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
CID 120688356
4-(4-methoxyphenyl)-4-oxo-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]butanamide
CID 110633790

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (CID 120690042) is 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is COc1ccc(C(=O)CCC(=O)Nc2ccc(CC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is JSJALNGMKHSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(21(25)26)13-15-3-7-17(8-4-15)22-20(24)12-11-19(23)16-5-9-18(27-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120690042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).