2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid

C17H21N3O4 — CID 119346450

IUPAC2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(-c2noc(CC(C)(C)C)n2)c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)9-13-18-15(19-24-13)11-6-5-7-12(8-11)16(23)20(4)10-14(21)22/h5-8H,9-10H2,1-4H3,(H,21,22)
InChIKeyBUTVDVORRIPLIJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.48
Rot. Bonds5

About 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid

2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid (PubChem CID 119346450) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
PubChem CID119346450
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(-c2noc(CC(C)(C)C)n2)c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)9-13-18-15(19-24-13)11-6-5-7-12(8-11)16(23)20(4)10-14(21)22/h5-8H,9-10H2,1-4H3,(H,21,22)
InChIKeyBUTVDVORRIPLIJ-UHFFFAOYSA-N
XLogP2.48
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide;hydrochloride
CID 119655283
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-pyrrolidin-3-ylbenzamide
CID 119452479
N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 167918481
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557781
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120892501
3-[5-[(2E)-2,5-dimethylhexa-2,4-dienyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethene
CID 143556815
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid (CID 119346450) is 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(-c2noc(CC(C)(C)C)n2)c1.
What is the InChIKey of 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid?
The InChIKey is BUTVDVORRIPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)9-13-18-15(19-24-13)11-6-5-7-12(8-11)16(23)20(4)10-14(21)22/h5-8H,9-10H2,1-4H3,(H,21,22).
What are the key properties of 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid?
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 119346450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).