2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid

C17H22N2O4 — CID 122066328

IUPAC2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCc1cc(C)c(N2CCC(NC(=O)C(C)C(=O)O)C2=O)c(C)c1
InChIInChI=1S/C17H22N2O4/c1-9-7-10(2)14(11(3)8-9)19-6-5-13(16(19)21)18-15(20)12(4)17(22)23/h7-8,12-13H,5-6H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyWCGXPIKXERZZAS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.55
Rot. Bonds4

About 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid

2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 122066328) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid
PubChem CID122066328
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCc1cc(C)c(N2CCC(NC(=O)C(C)C(=O)O)C2=O)c(C)c1
InChIInChI=1S/C17H22N2O4/c1-9-7-10(2)14(11(3)8-9)19-6-5-13(16(19)21)18-15(20)12(4)17(22)23/h7-8,12-13H,5-6H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyWCGXPIKXERZZAS-UHFFFAOYSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid (CID 122066328) is 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid is Cc1cc(C)c(N2CCC(NC(=O)C(C)C(=O)O)C2=O)c(C)c1.
What is the InChIKey of 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
The InChIKey is WCGXPIKXERZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-9-7-10(2)14(11(3)8-9)19-6-5-13(16(19)21)18-15(20)12(4)17(22)23/h7-8,12-13H,5-6H2,1-4H3,(H,18,20)(H,22,23).
What are the key properties of 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid?
2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[[2-oxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 122066328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).