4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H10F3NO5S — CID 60759873

IUPAC4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO5S/c1-17(15,16)3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyKVAFFIVRYYXVTM-UHFFFAOYSA-N
MW277.22 g/mol
LogP-0.45
Rot. Bonds5

About 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 60759873) has the molecular formula C7H10F3NO5S and a molecular weight of 277.22 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID60759873
Molecular FormulaC7H10F3NO5S
Molecular Weight277.22 g/mol
Exact Mass277.02
IUPAC Name4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO5S/c1-17(15,16)3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyKVAFFIVRYYXVTM-UHFFFAOYSA-N
XLogP-0.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic 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 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 60759873) is 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is KVAFFIVRYYXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5S/c1-17(15,16)3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 277.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 60759873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).