hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C14H22F5NO3S — CID 91735715

IUPAChexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5NO3S/c1-3-4-5-6-8-23-11(21)10(7-9-24-2)20-12(22)13(15,16)14(17,18)19/h10H,3-9H2,1-2H3,(H,20,22)
InChIKeyWZLUIWQFKXPIIW-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.55
Rot. Bonds11

About hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735715) has the molecular formula C14H22F5NO3S and a molecular weight of 379.39 g/mol. Its IUPAC name is hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namehexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735715
Molecular FormulaC14H22F5NO3S
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Namehexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5NO3S/c1-3-4-5-6-8-23-11(21)10(7-9-24-2)20-12(22)13(15,16)14(17,18)19/h10H,3-9H2,1-2H3,(H,20,22)
InChIKeyWZLUIWQFKXPIIW-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
N-acetyl-L-methionine ethyl ester
CID 7018240
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Methionine, n-pentafluoropropionyl-, butyl ester
CID 86238596
l-Methionine, n-heptafluorobutyryl-, ethyl ester
CID 86238650
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
L-Methionine, N-chlorodifluoroacetyl-, ethyl ester
CID 91694293

Frequently Asked Questions

What is the IUPAC name of hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735715) is hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is WZLUIWQFKXPIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO3S/c1-3-4-5-6-8-23-11(21)10(7-9-24-2)20-12(22)13(15,16)14(17,18)19/h10H,3-9H2,1-2H3,(H,20,22).
What are the key properties of hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 379.39 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).