3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid

C10H12F3N3O4 — CID 79795813

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
SMILESCc1noc(CCC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O4/c1-5-14-7(20-16-5)4-3-6(17)15-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKTQJUYCIJMAMCL-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.83
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid (PubChem CID 79795813) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
PubChem CID79795813
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
SMILESCc1noc(CCC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O4/c1-5-14-7(20-16-5)4-3-6(17)15-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKTQJUYCIJMAMCL-UHFFFAOYSA-N
XLogP0.83
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid with MolForge

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Related Compounds

N-(4-hydroxy-2-methylbutan-2-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 115869991
3-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoic acid
CID 64672859
2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 43360398
methyl 2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoate
CID 43431502
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726364
3-hydroxy-3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoic acid
CID 66002123
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 115362208
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]pentanoic acid
CID 65218977
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119608463
N-(2-ethylbutyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 113232050
2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 115341579
N-(3,5-dimethylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917576

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid (CID 79795813) is 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid is Cc1noc(CCC(=O)NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
The InChIKey is KTQJUYCIJMAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-5-14-7(20-16-5)4-3-6(17)15-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid has a molecular weight of 295.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 79795813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).