2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid

C17H21NO5 — CID 118986775

IUPAC2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC(C)CC1C(=O)N(C(C)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C17H21NO5/c1-9(2)8-13-14(11-4-6-12(19)7-5-11)16(21)18(15(13)20)10(3)17(22)23/h4-7,9-10,13-14,19H,8H2,1-3H3,(H,22,23)
InChIKeyDAHFBXXMNVFOQL-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.98
Rot. Bonds5

About 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid

2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 118986775) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID118986775
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCC(C)CC1C(=O)N(C(C)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C17H21NO5/c1-9(2)8-13-14(11-4-6-12(19)7-5-11)16(21)18(15(13)20)10(3)17(22)23/h4-7,9-10,13-14,19H,8H2,1-3H3,(H,22,23)
InChIKeyDAHFBXXMNVFOQL-UHFFFAOYSA-N
XLogP1.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid (CID 118986775) is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid is CC(C)CC1C(=O)N(C(C)C(=O)O)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is DAHFBXXMNVFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)8-13-14(11-4-6-12(19)7-5-11)16(21)18(15(13)20)10(3)17(22)23/h4-7,9-10,13-14,19H,8H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid?
2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 118986775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).