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

C24H42F5NO3S — CID 91735762

IUPAChexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-33-21(31)20(17-19-34-2)30-22(32)23(25,26)24(27,28)29/h20H,3-19H2,1-2H3,(H,30,32)
InChIKeyUGPZSFRLBSETOP-UHFFFAOYSA-N
MW519.66 g/mol
LogP7.45
Rot. Bonds21

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

hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735762) has the molecular formula C24H42F5NO3S and a molecular weight of 519.66 g/mol. Its IUPAC name is hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namehexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735762
Molecular FormulaC24H42F5NO3S
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Namehexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H42F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-33-21(31)20(17-19-34-2)30-22(32)23(25,26)24(27,28)29/h20H,3-19H2,1-2H3,(H,30,32)
InChIKeyUGPZSFRLBSETOP-UHFFFAOYSA-N
XLogP7.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 57.45
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 hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735762) is hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is UGPZSFRLBSETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-33-21(31)20(17-19-34-2)30-22(32)23(25,26)24(27,28)29/h20H,3-19H2,1-2H3,(H,30,32).
What are the key properties of hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 519.66 g/mol, XLogP of 7.45, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).