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

C19H32F5NO3S — CID 91735760

IUPACundecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H32F5NO3S/c1-3-4-5-6-7-8-9-10-11-13-28-16(26)15(12-14-29-2)25-17(27)18(20,21)19(22,23)24/h15H,3-14H2,1-2H3,(H,25,27)
InChIKeyYAXAGLAOAOOMCH-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.50
Rot. Bonds16

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

undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735760) has the molecular formula C19H32F5NO3S and a molecular weight of 449.53 g/mol. Its IUPAC name is undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameundecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735760
Molecular FormulaC19H32F5NO3S
Molecular Weight449.53 g/mol
Exact Mass449.20
IUPAC Nameundecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H32F5NO3S/c1-3-4-5-6-7-8-9-10-11-13-28-16(26)15(12-14-29-2)25-17(27)18(20,21)19(22,23)24/h15H,3-14H2,1-2H3,(H,25,27)
InChIKeyYAXAGLAOAOOMCH-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735760) is undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is YAXAGLAOAOOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F5NO3S/c1-3-4-5-6-7-8-9-10-11-13-28-16(26)15(12-14-29-2)25-17(27)18(20,21)19(22,23)24/h15H,3-14H2,1-2H3,(H,25,27).
What are the key properties of undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 449.53 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).