3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid

C10H17F3N2O5S — CID 79791659

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O5S/c1-4-5-21(19,20)15-6(2)7(16)14-9(3,8(17)18)10(11,12)13/h6,15H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyBOBCJMQAXUEFQH-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.23
Rot. Bonds7

About 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid (PubChem CID 79791659) has the molecular formula C10H17F3N2O5S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid
PubChem CID79791659
Molecular FormulaC10H17F3N2O5S
Molecular Weight334.32 g/mol
Exact Mass334.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O5S/c1-4-5-21(19,20)15-6(2)7(16)14-9(3,8(17)18)10(11,12)13/h6,15H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyBOBCJMQAXUEFQH-UHFFFAOYSA-N
XLogP0.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid (CID 79791659) is 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid is CCCS(=O)(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
The InChIKey is BOBCJMQAXUEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O5S/c1-4-5-21(19,20)15-6(2)7(16)14-9(3,8(17)18)10(11,12)13/h6,15H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid has a molecular weight of 334.32 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[2-(propylsulfonylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 79791659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).