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

C14H22F5NO3S — CID 91735677

IUPAC4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C14H22F5NO3S/c1-9(2)5-4-7-23-11(21)10(6-8-24-3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyZGCRHFLMSIWKGO-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.40
Rot. Bonds10

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

4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735677) has the molecular formula C14H22F5NO3S and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Name4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735677
Molecular FormulaC14H22F5NO3S
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C14H22F5NO3S/c1-9(2)5-4-7-23-11(21)10(6-8-24-3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyZGCRHFLMSIWKGO-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.40
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'}

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Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Leucine, n-pentafluoropropionyl-, propyl ester
CID 13783252
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-Leucine, n-pentafluoropropionyl-, butyl ester
CID 85984509
l-Leucine, n-heptafluorobutyryl-, butyl ester
CID 86238553
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Leucine. n-pentafluoropropionyl-, isobutyl ester
CID 86238579

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735677) is 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is ZGCRHFLMSIWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO3S/c1-9(2)5-4-7-23-11(21)10(6-8-24-3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22).
What are the key properties of 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 379.39 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).