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

C11H14N4O5 — CID 106401311

IUPAC2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1noc(C)n1
InChIInChI=1S/C11H14N4O5/c1-5(6(2)10(17)18)9(16)14-11(19)12-4-8-13-7(3)20-15-8/h4H2,1-3H3,(H,17,18)(H2,12,14,16,19)
InChIKeyRJQYCZYJRGWNLO-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.12
Rot. Bonds4

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

2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 106401311) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID106401311
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1noc(C)n1
InChIInChI=1S/C11H14N4O5/c1-5(6(2)10(17)18)9(16)14-11(19)12-4-8-13-7(3)20-15-8/h4H2,1-3H3,(H,17,18)(H2,12,14,16,19)
InChIKeyRJQYCZYJRGWNLO-UHFFFAOYSA-N
XLogP0.12
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76927043
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76991872
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993146
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid
CID 104874131
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 104874180
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401329

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 106401311) is 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCc1noc(C)n1.
What is the InChIKey of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is RJQYCZYJRGWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-5(6(2)10(17)18)9(16)14-11(19)12-4-8-13-7(3)20-15-8/h4H2,1-3H3,(H,17,18)(H2,12,14,16,19).
What are the key properties of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106401311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).