4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid

C8H11N3O4 — CID 106394718

IUPAC4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ncon1
InChIInChI=1S/C8H11N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h5H,1-4H2,(H,9,12)(H,13,14)
InChIKeyAGMWIWAOICZDBJ-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.41
Rot. Bonds6

About 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid

4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 106394718) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID106394718
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ncon1
InChIInChI=1S/C8H11N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h5H,1-4H2,(H,9,12)(H,13,14)
InChIKeyAGMWIWAOICZDBJ-UHFFFAOYSA-N
XLogP-0.41
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid (CID 106394718) is 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ncon1.
What is the InChIKey of 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is AGMWIWAOICZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h5H,1-4H2,(H,9,12)(H,13,14).
What are the key properties of 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106394718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).