3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid

C9H13N3O4 — CID 106394605

IUPAC3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ncon1
InChIInChI=1S/C9H13N3O4/c1-6(3-9(14)15)2-8(13)10-4-7-11-5-16-12-7/h5-6H,2-4H2,1H3,(H,10,13)(H,14,15)
InChIKeyLKUOMDPRQLMOQI-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.19
Rot. Bonds6

About 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid

3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid (PubChem CID 106394605) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid
PubChem CID106394605
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ncon1
InChIInChI=1S/C9H13N3O4/c1-6(3-9(14)15)2-8(13)10-4-7-11-5-16-12-7/h5-6H,2-4H2,1H3,(H,10,13)(H,14,15)
InChIKeyLKUOMDPRQLMOQI-UHFFFAOYSA-N
XLogP0.19
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid (CID 106394605) is 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCc1ncon1.
What is the InChIKey of 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid?
The InChIKey is LKUOMDPRQLMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6(3-9(14)15)2-8(13)10-4-7-11-5-16-12-7/h5-6H,2-4H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid?
3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,4-oxadiazol-3-ylmethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 106394605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).