4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

C10H17F3N2O3S — CID 114188117

IUPAC4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(2,4-3-7(16)17)15-8(18)14-5-6-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCLKADTRNWQUGBT-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.18
Rot. Bonds7

About 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 114188117) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
PubChem CID114188117
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(2,4-3-7(16)17)15-8(18)14-5-6-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCLKADTRNWQUGBT-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (CID 114188117) is 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is CLKADTRNWQUGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-9(2,4-3-7(16)17)15-8(18)14-5-6-19-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).