2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid

C10H17F3N2O3S — CID 106431363

IUPAC2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(C)(CNC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-9(2,7(16)17)6-15-8(18)14-4-5-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYOEPJCIIDHOBIE-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.04
Rot. Bonds7

About 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid

2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 106431363) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID106431363
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(C)(CNC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-9(2,7(16)17)6-15-8(18)14-4-5-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYOEPJCIIDHOBIE-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]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 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid (CID 106431363) is 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid is CCC(C)(CNC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is YOEPJCIIDHOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-3-9(2,7(16)17)6-15-8(18)14-4-5-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid?
2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 106431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).