3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

C15H14F3N3O5 — CID 120531759

IUPAC3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCC(C)(NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C15H14F3N3O5/c1-14(7-25-2,13(23)24)20-11(22)9-5-3-8(4-6-9)10-19-12(26-21-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNVFVICWKESQSMA-UHFFFAOYSA-N
MW373.29 g/mol
LogP1.97
Rot. Bonds6

About 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (PubChem CID 120531759) has the molecular formula C15H14F3N3O5 and a molecular weight of 373.29 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
PubChem CID120531759
Molecular FormulaC15H14F3N3O5
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC Name3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCC(C)(NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C15H14F3N3O5/c1-14(7-25-2,13(23)24)20-11(22)9-5-3-8(4-6-9)10-19-12(26-21-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNVFVICWKESQSMA-UHFFFAOYSA-N
XLogP1.97
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-methoxy-3-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 120532254
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
N-[1-methoxy-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 140911369
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
2-[2-methoxyethyl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]acetic acid
CID 119348135
methyl N-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 151854523
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
CID 145340160
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (CID 120531759) is 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is COCC(C)(NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is NVFVICWKESQSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5/c1-14(7-25-2,13(23)24)20-11(22)9-5-3-8(4-6-9)10-19-12(26-21-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 373.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 120531759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).