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

C13H23N3O3 — CID 62852599

IUPAC3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(CC(C)C)no1)CC(C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-16(7-10(4)13(17)18)8-12-14-11(15-19-12)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeySSJASACJXVHCHY-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.81
Rot. Bonds8

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

3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid (PubChem CID 62852599) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
PubChem CID62852599
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc(CC(C)C)no1)CC(C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-16(7-10(4)13(17)18)8-12-14-11(15-19-12)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeySSJASACJXVHCHY-UHFFFAOYSA-N
XLogP1.81
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852602
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetic acid
CID 54899106
3-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 55122571
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79283219
2-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-2-methylpropanoic acid
CID 62820805
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid
CID 62637255
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 134018549
N-(1H-indol-5-ylmethyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 119044837
1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346367
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid (CID 62852599) is 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid is CCN(Cc1nc(CC(C)C)no1)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid?
The InChIKey is SSJASACJXVHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-16(7-10(4)13(17)18)8-12-14-11(15-19-12)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid?
3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62852599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).