2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

C15H18N2O4 — CID 82346947

IUPAC2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(C(C)(C)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C15H18N2O4/c1-10-4-6-11(7-5-10)16-8-12(18)17(13(19)9-16)15(2,3)14(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyLYHAMVJYTRJJIT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.03
Rot. Bonds3

About 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid

2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (PubChem CID 82346947) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
PubChem CID82346947
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
SMILESCc1ccc(N2CC(=O)N(C(C)(C)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C15H18N2O4/c1-10-4-6-11(7-5-10)16-8-12(18)17(13(19)9-16)15(2,3)14(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyLYHAMVJYTRJJIT-UHFFFAOYSA-N
XLogP1.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346948
2-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 61263948
2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid
CID 57213825
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
CID 23669413
1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one
CID 73055817
carbonic acid;1,4-xylene
CID 89415214
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 114992061
1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224322
2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid
CID 82346522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid (CID 82346947) is 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is Cc1ccc(N2CC(=O)N(C(C)(C)C(=O)O)C(=O)C2)cc1.
What is the InChIKey of 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
The InChIKey is LYHAMVJYTRJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10-4-6-11(7-5-10)16-8-12(18)17(13(19)9-16)15(2,3)14(20)21/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid?
2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 82346947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).