2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid

C11H14N2O5 — CID 77075499

IUPAC2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C11H14N2O5/c1-5(6(2)11(17)18)9(15)12-7-4-8(14)13(3)10(7)16/h7H,4H2,1-3H3,(H,12,15)(H,17,18)
InChIKeyTZCPMNRPADTKAB-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.72
Rot. Bonds3

About 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 77075499) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID77075499
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C11H14N2O5/c1-5(6(2)11(17)18)9(15)12-7-4-8(14)13(3)10(7)16/h7H,4H2,1-3H3,(H,12,15)(H,17,18)
InChIKeyTZCPMNRPADTKAB-UHFFFAOYSA-N
XLogP-0.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (CID 77075499) is 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1CC(=O)N(C)C1=O.
What is the InChIKey of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is TZCPMNRPADTKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-5(6(2)11(17)18)9(15)12-7-4-8(14)13(3)10(7)16/h7H,4H2,1-3H3,(H,12,15)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 254.24 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77075499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).