3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid

C9H16F3NO4S — CID 79792584

IUPAC3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid
SMILESCC(C)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-6(2)4-5-18(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyNAANLXMSKQWLAI-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.36
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid (PubChem CID 79792584) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid
PubChem CID79792584
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid
SMILESCC(C)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-6(2)4-5-18(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyNAANLXMSKQWLAI-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid (CID 79792584) is 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid is CC(C)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid?
The InChIKey is NAANLXMSKQWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-6(2)4-5-18(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid is sourced from PubChem (CID 79792584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).