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

C10H15N3O3 — CID 106401883

IUPAC2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCc1ncno1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-2-8(10(14)15)3-5-11-6-4-9-12-7-13-16-9/h3,7,11H,2,4-6H2,1H3,(H,14,15)
InChIKeyPURXPMZLPYFCKB-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.62
Rot. Bonds7

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

2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (PubChem CID 106401883) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
PubChem CID106401883
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCc1ncno1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-2-8(10(14)15)3-5-11-6-4-9-12-7-13-16-9/h3,7,11H,2,4-6H2,1H3,(H,14,15)
InChIKeyPURXPMZLPYFCKB-UHFFFAOYSA-N
XLogP0.62
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.62
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

2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394695
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
2-Ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401634
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401908
2-[[2-(1,2,4-Oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
CID 106401920
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401965
3-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401980
Methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401983
2-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401985
2-Ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402021
2-Ethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106419573
2-Ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106419641

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid (CID 106401883) is 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is CCC(=CCNCCc1ncno1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
The InChIKey is PURXPMZLPYFCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-8(10(14)15)3-5-11-6-4-9-12-7-13-16-9/h3,7,11H,2,4-6H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.62, 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-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).