3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid

C12H18N4O5 — CID 106401331

IUPAC3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC(=O)NCCc1ncon1
InChIInChI=1S/C12H18N4O5/c1-12(2,6-10(18)19)5-9(17)15-11(20)13-4-3-8-14-7-21-16-8/h7H,3-6H2,1-2H3,(H,18,19)(H2,13,15,17,20)
InChIKeyWVSFEXIUQIZFOK-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.33
Rot. Bonds7

About 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid

3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 106401331) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
PubChem CID106401331
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC(=O)NCCc1ncon1
InChIInChI=1S/C12H18N4O5/c1-12(2,6-10(18)19)5-9(17)15-11(20)13-4-3-8-14-7-21-16-8/h7H,3-6H2,1-2H3,(H,18,19)(H2,13,15,17,20)
InChIKeyWVSFEXIUQIZFOK-UHFFFAOYSA-N
XLogP0.33
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid (CID 106401331) is 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NC(=O)NCCc1ncon1.
What is the InChIKey of 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is WVSFEXIUQIZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-12(2,6-10(18)19)5-9(17)15-11(20)13-4-3-8-14-7-21-16-8/h7H,3-6H2,1-2H3,(H,18,19)(H2,13,15,17,20).
What are the key properties of 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 106401331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).