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

C10H13N3O4 — CID 106394755

IUPAC2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1ncon1
InChIInChI=1S/C10H13N3O4/c1-6(7(2)10(15)16)9(14)11-4-3-8-12-5-17-13-8/h5H,3-4H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyCORXWRDBORVQHE-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.15
Rot. Bonds5

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

2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 106394755) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID106394755
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1ncon1
InChIInChI=1S/C10H13N3O4/c1-6(7(2)10(15)16)9(14)11-4-3-8-12-5-17-13-8/h5H,3-4H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyCORXWRDBORVQHE-UHFFFAOYSA-N
XLogP0.15
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.15
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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Related Compounds

2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
1-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propylurea
CID 106395850
2-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106395575
2-hydroxy-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106509755
4-hydroxy-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pentanamide
CID 106409914
2-(aminomethyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butanamide
CID 106397697
(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404555
2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
CID 106406078
(2S,3R)-3-hydroxy-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 114184521
3-amino-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-phenylpropanamide
CID 106397844
2-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106404733
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 106410118

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 106394755) is 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCc1ncon1.
What is the InChIKey of 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is CORXWRDBORVQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6(7(2)10(15)16)9(14)11-4-3-8-12-5-17-13-8/h5H,3-4H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.15, 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-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).