(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C9H10N4O5 — CID 106401336

IUPAC(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCc1ncon1
InChIInChI=1S/C9H10N4O5/c14-7(1-2-8(15)16)12-9(17)10-4-3-6-11-5-18-13-6/h1-2,5H,3-4H2,(H,15,16)(H2,10,12,14,17)/b2-1+
InChIKeyJSOLMGRXPOBGPY-OWOJBTEDSA-N
MW254.20 g/mol
LogP-0.92
Rot. Bonds5

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

(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 106401336) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID106401336
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCc1ncon1
InChIInChI=1S/C9H10N4O5/c14-7(1-2-8(15)16)12-9(17)10-4-3-6-11-5-18-13-6/h1-2,5H,3-4H2,(H,15,16)(H2,10,12,14,17)/b2-1+
InChIKeyJSOLMGRXPOBGPY-OWOJBTEDSA-N
XLogP-0.92
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-0.92
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

(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401314
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
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
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402077
3-Methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402091
2-Methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
CID 106402096
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106414668

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 106401336) is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCCc1ncon1.
What is the InChIKey of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is JSOLMGRXPOBGPY-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10N4O5/c14-7(1-2-8(15)16)12-9(17)10-4-3-6-11-5-18-13-6/h1-2,5H,3-4H2,(H,15,16)(H2,10,12,14,17)/b2-1+.
What are the key properties of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 254.20 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106401336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).