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

C22H38F5NO3S — CID 91735761

IUPACtetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-31-19(29)18(15-17-32-2)28-20(30)21(23,24)22(25,26)27/h18H,3-17H2,1-2H3,(H,28,30)
InChIKeyDTTUCZXPUVFDOO-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.67
Rot. Bonds19

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

tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735761) has the molecular formula C22H38F5NO3S and a molecular weight of 491.61 g/mol. Its IUPAC name is tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nametetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735761
Molecular FormulaC22H38F5NO3S
Molecular Weight491.61 g/mol
Exact Mass491.25
IUPAC Nametetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-31-19(29)18(15-17-32-2)28-20(30)21(23,24)22(25,26)27/h18H,3-17H2,1-2H3,(H,28,30)
InChIKeyDTTUCZXPUVFDOO-UHFFFAOYSA-N
XLogP6.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.67
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 tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735761) is tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is DTTUCZXPUVFDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-31-19(29)18(15-17-32-2)28-20(30)21(23,24)22(25,26)27/h18H,3-17H2,1-2H3,(H,28,30).
What are the key properties of tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 491.61 g/mol, XLogP of 6.67, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).