(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

C8H8N4O5 — CID 106401314

IUPAC(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C8H8N4O5/c13-6(1-2-7(14)15)11-8(16)9-3-5-10-4-17-12-5/h1-2,4H,3H2,(H,14,15)(H2,9,11,13,16)/b2-1+
InChIKeyXUYIFADOPWQLNZ-OWOJBTEDSA-N
MW240.17 g/mol
LogP-0.96
Rot. Bonds4

About (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 106401314) has the molecular formula C8H8N4O5 and a molecular weight of 240.17 g/mol. Its IUPAC name is (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID106401314
Molecular FormulaC8H8N4O5
Molecular Weight240.17 g/mol
Exact Mass240.05
IUPAC Name(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C8H8N4O5/c13-6(1-2-7(14)15)11-8(16)9-3-5-10-4-17-12-5/h1-2,4H,3H2,(H,14,15)(H2,9,11,13,16)/b2-1+
InChIKeyXUYIFADOPWQLNZ-OWOJBTEDSA-N
XLogP-0.96
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 5-0.96
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
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401336
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401345
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
2-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401858
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402077
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419366
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 114184067

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 106401314) is (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCc1ncon1.
What is the InChIKey of (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is XUYIFADOPWQLNZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8N4O5/c13-6(1-2-7(14)15)11-8(16)9-3-5-10-4-17-12-5/h1-2,4H,3H2,(H,14,15)(H2,9,11,13,16)/b2-1+.
What are the key properties of (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 240.17 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106401314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).