3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid

C8H8F3N3O3S — CID 79793534

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid
SMILESCc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3S/c1-3-4(18-14-13-3)5(15)12-7(2,6(16)17)8(9,10)11/h1-2H3,(H,12,15)(H,16,17)
InChIKeyLOXHQEXLRSGRTP-UHFFFAOYSA-N
MW283.23 g/mol
LogP0.98
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid (PubChem CID 79793534) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid
PubChem CID79793534
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid
SMILESCc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3S/c1-3-4(18-14-13-3)5(15)12-7(2,6(16)17)8(9,10)11/h1-2H3,(H,12,15)(H,16,17)
InChIKeyLOXHQEXLRSGRTP-UHFFFAOYSA-N
XLogP0.98
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid (CID 79793534) is 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid is Cc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is LOXHQEXLRSGRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c1-3-4(18-14-13-3)5(15)12-7(2,6(16)17)8(9,10)11/h1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 283.23 g/mol, XLogP of 0.98, 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-[(4-methylthiadiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79793534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).