2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid

C16H20N2O4 — CID 117489614

IUPAC2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1C(=O)CN(c2ccccc2CC(C)(C)C(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,15(21)22)8-11-6-4-5-7-12(11)18-9-13(19)17(3)14(20)10-18/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyOKSGKNGKUUMZCX-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.14
Rot. Bonds4

About 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid

2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117489614) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117489614
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1C(=O)CN(c2ccccc2CC(C)(C)C(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,15(21)22)8-11-6-4-5-7-12(11)18-9-13(19)17(3)14(20)10-18/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyOKSGKNGKUUMZCX-UHFFFAOYSA-N
XLogP1.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (CID 117489614) is 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is CN1C(=O)CN(c2ccccc2CC(C)(C)C(=O)O)CC1=O.
What is the InChIKey of 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is OKSGKNGKUUMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,15(21)22)8-11-6-4-5-7-12(11)18-9-13(19)17(3)14(20)10-18/h4-7H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117489614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).