4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid

C10H17N3O3 — CID 60832989

IUPAC4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1ncon1
InChIInChI=1S/C10H17N3O3/c1-8(2)13(5-3-4-10(14)15)6-9-11-7-16-12-9/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyCQVXUTGTNMHCJP-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.14
Rot. Bonds7

About 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid

4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid (PubChem CID 60832989) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid
PubChem CID60832989
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1ncon1
InChIInChI=1S/C10H17N3O3/c1-8(2)13(5-3-4-10(14)15)6-9-11-7-16-12-9/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyCQVXUTGTNMHCJP-UHFFFAOYSA-N
XLogP1.14
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid (CID 60832989) is 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1ncon1.
What is the InChIKey of 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is CQVXUTGTNMHCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-8(2)13(5-3-4-10(14)15)6-9-11-7-16-12-9/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid?
4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,4-oxadiazol-3-ylmethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60832989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).