4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

C11H19F3N2O3S — CID 115521482

IUPAC4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVXDGXUUCQCBPNH-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.22
Rot. Bonds9

About 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (PubChem CID 115521482) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
PubChem CID115521482
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVXDGXUUCQCBPNH-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.22
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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Related Compounds

4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (CID 115521482) is 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The InChIKey is VXDGXUUCQCBPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 115521482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).