3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid

C13H23N3O3 — CID 62852602

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(C(C)(C)C)no1)CC(C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-6-16(7-9(2)11(17)18)8-10-14-12(15-19-10)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyPSMKBKAJCFHXHV-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.91
Rot. Bonds6

About 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62852602) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID62852602
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(C(C)(C)C)no1)CC(C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-6-16(7-9(2)11(17)18)8-10-14-12(15-19-10)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyPSMKBKAJCFHXHV-UHFFFAOYSA-N
XLogP1.91
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid (CID 62852602) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1nc(C(C)(C)C)no1)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is PSMKBKAJCFHXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-16(7-9(2)11(17)18)8-10-14-12(15-19-10)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).