2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid

C9H13N3O4 — CID 106394586

IUPAC2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ncon1
InChIInChI=1S/C9H13N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4-6H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyBTBZCLPGGYQSQF-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.04
Rot. Bonds5

About 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid

2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid (PubChem CID 106394586) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid
PubChem CID106394586
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ncon1
InChIInChI=1S/C9H13N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4-6H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyBTBZCLPGGYQSQF-UHFFFAOYSA-N
XLogP0.04
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid (CID 106394586) is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCc1ncon1.
What is the InChIKey of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is BTBZCLPGGYQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4-6H,3H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid?
2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 106394586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).