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

C12H15N3O6 — CID 77075527

IUPAC2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H15N3O6/c1-5(6(2)11(19)20)9(17)14-12(21)13-7-4-8(16)15(3)10(7)18/h7H,4H2,1-3H3,(H,19,20)(H2,13,14,17,21)
InChIKeyWLCJZEWPJIYUKZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.01
Rot. Bonds3

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

2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77075527) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77075527
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H15N3O6/c1-5(6(2)11(19)20)9(17)14-12(21)13-7-4-8(16)15(3)10(7)18/h7H,4H2,1-3H3,(H,19,20)(H2,13,14,17,21)
InChIKeyWLCJZEWPJIYUKZ-UHFFFAOYSA-N
XLogP-1.01
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77075527) is 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NC1CC(=O)N(C)C1=O.
What is the InChIKey of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is WLCJZEWPJIYUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-5(6(2)11(19)20)9(17)14-12(21)13-7-4-8(16)15(3)10(7)18/h7H,4H2,1-3H3,(H,19,20)(H2,13,14,17,21).
What are the key properties of 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 297.27 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77075527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).