3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid

C17H21N3O5 — CID 119250010

IUPAC3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NCC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-17(2,16(22)23)10-18-13(21)8-9-14-19-15(20-25-14)11-4-6-12(24-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyPIWPLGSEMJOGJL-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.90
Rot. Bonds8

About 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid

3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid (PubChem CID 119250010) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
PubChem CID119250010
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NCC(C)(C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O5/c1-17(2,16(22)23)10-18-13(21)8-9-14-19-15(20-25-14)11-4-6-12(24-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyPIWPLGSEMJOGJL-UHFFFAOYSA-N
XLogP1.90
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-2-piperidin-1-ylpropyl)propanamide
CID 51313176
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119249678
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119608419
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51132390
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55751256
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid (CID 119250010) is 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid is COc1ccc(-c2noc(CCC(=O)NCC(C)(C)C(=O)O)n2)cc1.
What is the InChIKey of 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is PIWPLGSEMJOGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-17(2,16(22)23)10-18-13(21)8-9-14-19-15(20-25-14)11-4-6-12(24-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid?
3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).