3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid

C9H14F3NO3S — CID 106426722

IUPAC3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-6(5-8(15)16)4-7(14)13-2-3-17-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyQMPYXBVEJYOAOK-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.86
Rot. Bonds7

About 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid

3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid (PubChem CID 106426722) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
PubChem CID106426722
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-6(5-8(15)16)4-7(14)13-2-3-17-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyQMPYXBVEJYOAOK-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid (CID 106426722) is 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid is CC(CC(=O)O)CC(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
The InChIKey is QMPYXBVEJYOAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-6(5-8(15)16)4-7(14)13-2-3-17-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid?
3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid is sourced from PubChem (CID 106426722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).