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

C15H18N2O3 — CID 103500449

IUPAC2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1nc(CCc2ccccc2)no1
InChIInChI=1S/C15H18N2O3/c1-10(11(2)15(18)19)14-16-13(17-20-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyYKMSGVCZLOVAKV-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.68
Rot. Bonds6

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

2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 103500449) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID103500449
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1nc(CCc2ccccc2)no1
InChIInChI=1S/C15H18N2O3/c1-10(11(2)15(18)19)14-16-13(17-20-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyYKMSGVCZLOVAKV-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
(1S)-2-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113310656
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62675383
(2S)-2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915658
2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 61385059
3-methyl-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222594
4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685809
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222546
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 63744232
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 103500449) is 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C(=O)O)C(C)c1nc(CCc2ccccc2)no1.
What is the InChIKey of 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is YKMSGVCZLOVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(11(2)15(18)19)14-16-13(17-20-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 103500449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).