3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

C10H17N3O3 — CID 43466243

IUPAC3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cc1nc(CNCCC(=O)O)no1
InChIInChI=1S/C10H17N3O3/c1-7(2)5-9-12-8(13-16-9)6-11-4-3-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyFGEQGBJUYZGHAO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.83
Rot. Bonds7

About 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (PubChem CID 43466243) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
PubChem CID43466243
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cc1nc(CNCCC(=O)O)no1
InChIInChI=1S/C10H17N3O3/c1-7(2)5-9-12-8(13-16-9)6-11-4-3-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyFGEQGBJUYZGHAO-UHFFFAOYSA-N
XLogP0.83
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (CID 43466243) is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is CC(C)Cc1nc(CNCCC(=O)O)no1.
What is the InChIKey of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The InChIKey is FGEQGBJUYZGHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)5-9-12-8(13-16-9)6-11-4-3-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 43466243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).