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

C10H14N2O4 — CID 103255125

IUPAC3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H14N2O4/c1-6(3-9(14)15)5-11-7-4-8(13)12(2)10(7)16/h3,7,11H,4-5H2,1-2H3,(H,14,15)
InChIKeyJJBHHAFENZVHIW-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.64
Rot. Bonds4

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

3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid (PubChem CID 103255125) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
PubChem CID103255125
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H14N2O4/c1-6(3-9(14)15)5-11-7-4-8(13)12(2)10(7)16/h3,7,11H,4-5H2,1-2H3,(H,14,15)
InChIKeyJJBHHAFENZVHIW-UHFFFAOYSA-N
XLogP-0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.64
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 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid (CID 103255125) is 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid is CC(=CC(=O)O)CNC1CC(=O)N(C)C1=O.
What is the InChIKey of 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid?
The InChIKey is JJBHHAFENZVHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(3-9(14)15)5-11-7-4-8(13)12(2)10(7)16/h3,7,11H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid?
3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103255125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).