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

C11H15N3O4 — CID 106414663

IUPAC2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1noc(C)n1
InChIInChI=1S/C11H15N3O4/c1-6(7(2)11(16)17)10(15)12-5-4-9-13-8(3)18-14-9/h4-5H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyFMKJPPLYHRZYRT-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.46
Rot. Bonds5

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

2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 106414663) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID106414663
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1noc(C)n1
InChIInChI=1S/C11H15N3O4/c1-6(7(2)11(16)17)10(15)12-5-4-9-13-8(3)18-14-9/h4-5H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyFMKJPPLYHRZYRT-UHFFFAOYSA-N
XLogP0.46
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 106414663) is 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCc1noc(C)n1.
What is the InChIKey of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is FMKJPPLYHRZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(7(2)11(16)17)10(15)12-5-4-9-13-8(3)18-14-9/h4-5H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106414663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).