(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C10H12N4O5 — CID 106419366

IUPAC(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CCNC(=O)NC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C10H12N4O5/c1-6-12-7(14-19-6)4-5-11-10(18)13-8(15)2-3-9(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H2,11,13,15,18)/b3-2+
InChIKeyNRRMZWPQIZPCQT-NSCUHMNNSA-N
MW268.23 g/mol
LogP-0.61
Rot. Bonds5

About (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 106419366) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID106419366
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CCNC(=O)NC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C10H12N4O5/c1-6-12-7(14-19-6)4-5-11-10(18)13-8(15)2-3-9(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H2,11,13,15,18)/b3-2+
InChIKeyNRRMZWPQIZPCQT-NSCUHMNNSA-N
XLogP-0.61
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 106419366) is (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is Cc1nc(CCNC(=O)NC(=O)/C=C/C(=O)O)no1.
What is the InChIKey of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is NRRMZWPQIZPCQT-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-6-12-7(14-19-6)4-5-11-10(18)13-8(15)2-3-9(16)17/h2-3H,4-5H2,1H3,(H,16,17)(H2,11,13,15,18)/b3-2+.
What are the key properties of (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 268.23 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106419366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).