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

C11H17N3O3 — CID 106419641

IUPAC2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-9(11(15)16)4-6-12-7-5-10-13-8(2)14-17-10/h4,12H,3,5-7H2,1-2H3,(H,15,16)
InChIKeyDSMNSTYAEWRWNP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.93
Rot. Bonds7

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

2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (PubChem CID 106419641) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
PubChem CID106419641
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-9(11(15)16)4-6-12-7-5-10-13-8(2)14-17-10/h4,12H,3,5-7H2,1-2H3,(H,15,16)
InChIKeyDSMNSTYAEWRWNP-UHFFFAOYSA-N
XLogP0.93
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-(1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazole
CID 14742597
3-Butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14801695
3-Butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14801697
3-Ethyl-5-(1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazole
CID 14898757
3-Ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14898765
3-Methyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14898787
2-[5-(1,2,3,6-Tetrahydropyridin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 14898771
3-Ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 23047513
3-Ethenyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 23056710
5-(3-Methyl-1,2,3,6-tetrahydropyridin-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 23057453
5-(3-Ethyl-1,2,3,6-tetrahydropyridin-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 23057490
3-Propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 44209346

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (CID 106419641) is 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is CCC(=CCNCCc1nc(C)no1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The InChIKey is DSMNSTYAEWRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-9(11(15)16)4-6-12-7-5-10-13-8(2)14-17-10/h4,12H,3,5-7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106419641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).