2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

C9H15F3N2O3S — CID 106431364

IUPAC2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCSC(F)(F)F)C(C)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-5(7(15)16)6(2)14-8(17)13-3-4-18-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyHYFKBHAMXDIOLZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.65
Rot. Bonds6

About 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid

2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (PubChem CID 106431364) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
PubChem CID106431364
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NCCSC(F)(F)F)C(C)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-5(7(15)16)6(2)14-8(17)13-3-4-18-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyHYFKBHAMXDIOLZ-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid (CID 106431364) is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NCCSC(F)(F)F)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is HYFKBHAMXDIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-5(7(15)16)6(2)14-8(17)13-3-4-18-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid?
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106431364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).