2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid

C12H17N3O3 — CID 79283219

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nc(CC(C)C)no1
InChIInChI=1S/C12H17N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h1,9H,5-8H2,2-3H3,(H,16,17)
InChIKeyRGHRCMGBEFETJP-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.79
Rot. Bonds7

About 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid (PubChem CID 79283219) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
PubChem CID79283219
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nc(CC(C)C)no1
InChIInChI=1S/C12H17N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h1,9H,5-8H2,2-3H3,(H,16,17)
InChIKeyRGHRCMGBEFETJP-UHFFFAOYSA-N
XLogP0.79
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid (CID 79283219) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1nc(CC(C)C)no1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The InChIKey is RGHRCMGBEFETJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-5-15(8-12(16)17)7-11-13-10(14-18-11)6-9(2)3/h1,9H,5-8H2,2-3H3,(H,16,17).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).