3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid

C20H21NO5 — CID 119196561

IUPAC3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-13(2)26-18-10-8-15(20(24)25)12-16(18)21-19(23)11-9-17(22)14-6-4-3-5-7-14/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyIFUMZPWJFDZZKS-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.77
Rot. Bonds8

About 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid

3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196561) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196561
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-13(2)26-18-10-8-15(20(24)25)12-16(18)21-19(23)11-9-17(22)14-6-4-3-5-7-14/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyIFUMZPWJFDZZKS-UHFFFAOYSA-N
XLogP3.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
4-methoxy-3-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 51090288
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196260
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196317
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196515

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid (CID 119196561) is 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is IFUMZPWJFDZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(2)26-18-10-8-15(20(24)25)12-16(18)21-19(23)11-9-17(22)14-6-4-3-5-7-14/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid?
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).