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

C7H8F3N3O2S — CID 79798118

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2S/c1-3-11-5(16-13-3)12-6(2,4(14)15)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRPMPJLWDFQFUBN-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.66
Rot. Bonds3

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

3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (PubChem CID 79798118) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
PubChem CID79798118
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2S/c1-3-11-5(16-13-3)12-6(2,4(14)15)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRPMPJLWDFQFUBN-UHFFFAOYSA-N
XLogP1.66
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79798290
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798369
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798532
2-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798989
3,3,3-Trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79799268
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304293
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
2-Methyl-2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304323
2-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
CID 107304324
3-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304360

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (CID 79798118) is 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is Cc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The InChIKey is RPMPJLWDFQFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-3-11-5(16-13-3)12-6(2,4(14)15)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.66, 3 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-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 79798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).