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

C14H16N2O4 — CID 117442215

IUPAC2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1N1CC(=O)N(C)C(=O)C1
InChIInChI=1S/C14H16N2O4/c1-9(14(19)20)10-5-3-4-6-11(10)16-7-12(17)15(2)13(18)8-16/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyYUALMNDHGPUEDJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.68
Rot. Bonds3

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

2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117442215) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117442215
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1N1CC(=O)N(C)C(=O)C1
InChIInChI=1S/C14H16N2O4/c1-9(14(19)20)10-5-3-4-6-11(10)16-7-12(17)15(2)13(18)8-16/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyYUALMNDHGPUEDJ-UHFFFAOYSA-N
XLogP0.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.68
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

4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117490624
4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412522
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117489623
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
2-(1,2-dimethyl-2,3-dihydroindol-4-yl)propanoic acid
CID 117202967
methyl 2-hydroxy-2-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]acetate
CID 117446001
3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117487191
2-hydroxy-2-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]acetic acid
CID 117446340
4-benzoyl-1-methyl-3H-quinoxalin-2-one
CID 110669540
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid (CID 117442215) is 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccccc1N1CC(=O)N(C)C(=O)C1.
What is the InChIKey of 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is YUALMNDHGPUEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(14(19)20)10-5-3-4-6-11(10)16-7-12(17)15(2)13(18)8-16/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid?
2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117442215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).