3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid

C10H11F3N2O4S — CID 114598329

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-9(8(16)17,10(11,12)13)15-7-6(20(2,18)19)4-3-5-14-7/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUENKIPZVCKHCTQ-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.30
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (PubChem CID 114598329) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
PubChem CID114598329
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-9(8(16)17,10(11,12)13)15-7-6(20(2,18)19)4-3-5-14-7/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUENKIPZVCKHCTQ-UHFFFAOYSA-N
XLogP1.30
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]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-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (CID 114598329) is 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid is CC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is UENKIPZVCKHCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-9(8(16)17,10(11,12)13)15-7-6(20(2,18)19)4-3-5-14-7/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 312.27 g/mol, XLogP of 1.30, 4 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-methylsulfonyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 114598329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).