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

C23H40F5NO3S — CID 91735678

IUPACpentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H40F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-20(30)19(16-18-33-2)29-21(31)22(24,25)23(26,27)28/h19H,3-18H2,1-2H3,(H,29,31)
InChIKeyXSCFPCVGWDCWRC-UHFFFAOYSA-N
MW505.63 g/mol
LogP7.06
Rot. Bonds20

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

pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735678) has the molecular formula C23H40F5NO3S and a molecular weight of 505.63 g/mol. Its IUPAC name is pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namepentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735678
Molecular FormulaC23H40F5NO3S
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Namepentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H40F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-20(30)19(16-18-33-2)29-21(31)22(24,25)23(26,27)28/h19H,3-18H2,1-2H3,(H,29,31)
InChIKeyXSCFPCVGWDCWRC-UHFFFAOYSA-N
XLogP7.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 57.06
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 pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735678) is pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is XSCFPCVGWDCWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-20(30)19(16-18-33-2)29-21(31)22(24,25)23(26,27)28/h19H,3-18H2,1-2H3,(H,29,31).
What are the key properties of pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 505.63 g/mol, XLogP of 7.06, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).