3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid

C11H19N3O3 — CID 54959196

IUPAC3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
SMILESCC(C)c1nc(CNC(C(=O)O)C(C)C)no1
InChIInChI=1S/C11H19N3O3/c1-6(2)9(11(15)16)12-5-8-13-10(7(3)4)17-14-8/h6-7,9,12H,5H2,1-4H3,(H,15,16)
InChIKeyQQIGUWMVAVXAHS-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.39
Rot. Bonds6

About 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid

3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid (PubChem CID 54959196) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
PubChem CID54959196
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
SMILESCC(C)c1nc(CNC(C(=O)O)C(C)C)no1
InChIInChI=1S/C11H19N3O3/c1-6(2)9(11(15)16)12-5-8-13-10(7(3)4)17-14-8/h6-7,9,12H,5H2,1-4H3,(H,15,16)
InChIKeyQQIGUWMVAVXAHS-UHFFFAOYSA-N
XLogP1.39
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
CID 61497413
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylbutanoic acid
CID 43468263
3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 55122571
2-methyl-3-phenyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cycloprop-2-ene-1-carboxamide
CID 131903974
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
2-phenyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
CID 50755040
1-(4-methylpiperazin-1-yl)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethanone
CID 99968341
(1R)-1-(5-methylfuran-2-yl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 99820946
2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79605835
1-piperazin-1-yl-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethanone
CID 82511042
6-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
CID 56753867
4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 61497202

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid (CID 54959196) is 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid is CC(C)c1nc(CNC(C(=O)O)C(C)C)no1.
What is the InChIKey of 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The InChIKey is QQIGUWMVAVXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-6(2)9(11(15)16)12-5-8-13-10(7(3)4)17-14-8/h6-7,9,12H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 54959196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).