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

C16H20N2O4 — CID 117489623

IUPAC3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
SMILESCN1C(=O)CN(c2ccccc2C(C)(C)CC(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,8-15(21)22)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)
InChIKeyZSYROSVDMMBMPY-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.24
Rot. Bonds4

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

3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117489623) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
PubChem CID117489623
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
SMILESCN1C(=O)CN(c2ccccc2C(C)(C)CC(=O)O)CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,8-15(21)22)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)
InChIKeyZSYROSVDMMBMPY-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614
2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117442215
4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117490624
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346597
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412522
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid (CID 117489623) is 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid is CN1C(=O)CN(c2ccccc2C(C)(C)CC(=O)O)CC1=O.
What is the InChIKey of 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is ZSYROSVDMMBMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,8-15(21)22)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 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid?
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117489623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).