3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid

C12H21N3O3 — CID 55122571

IUPAC3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1noc(C(C)C)n1)CC(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-5-15(6-9(4)12(16)17)7-10-13-11(8(2)3)18-14-10/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyBQLVYDDZHZYKRH-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.74
Rot. Bonds7

About 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid

3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid (PubChem CID 55122571) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
PubChem CID55122571
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1noc(C(C)C)n1)CC(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-5-15(6-9(4)12(16)17)7-10-13-11(8(2)3)18-14-10/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyBQLVYDDZHZYKRH-UHFFFAOYSA-N
XLogP1.74
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62852599
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852602
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
3-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
CID 54959196
3-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529580
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
CID 61497413
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[ethyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 62852990
N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2-thiophen-3-ylacetamide
CID 70787614
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 102845028

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid (CID 55122571) is 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid is CCN(Cc1noc(C(C)C)n1)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is BQLVYDDZHZYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-15(6-9(4)12(16)17)7-10-13-11(8(2)3)18-14-10/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55122571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).