2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H11F3N2O5S — CID 79793315

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c1-4-6(5(2)19-13-4)20(17,18)14-8(3,7(15)16)9(10,11)12/h14H,1-3H3,(H,15,16)
InChIKeyXMGZZGGZTAAVHE-UHFFFAOYSA-N
MW316.26 g/mol
LogP0.98
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793315) has the molecular formula C9H11F3N2O5S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793315
Molecular FormulaC9H11F3N2O5S
Molecular Weight316.26 g/mol
Exact Mass316.03
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c1-4-6(5(2)19-13-4)20(17,18)14-8(3,7(15)16)9(10,11)12/h14H,1-3H3,(H,15,16)
InChIKeyXMGZZGGZTAAVHE-UHFFFAOYSA-N
XLogP0.98
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793315) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1noc(C)c1S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is XMGZZGGZTAAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5S/c1-4-6(5(2)19-13-4)20(17,18)14-8(3,7(15)16)9(10,11)12/h14H,1-3H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 316.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).