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

C20H34F5NO3S — CID 91735676

IUPACdodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-29-17(27)16(13-15-30-2)26-18(28)19(21,22)20(23,24)25/h16H,3-15H2,1-2H3,(H,26,28)
InChIKeyMPJHLDRVTBZNEK-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.89
Rot. Bonds17

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

dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735676) has the molecular formula C20H34F5NO3S and a molecular weight of 463.55 g/mol. Its IUPAC name is dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namedodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735676
Molecular FormulaC20H34F5NO3S
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Namedodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-29-17(27)16(13-15-30-2)26-18(28)19(21,22)20(23,24)25/h16H,3-15H2,1-2H3,(H,26,28)
InChIKeyMPJHLDRVTBZNEK-UHFFFAOYSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.89
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 dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735676) is dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is MPJHLDRVTBZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F5NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-29-17(27)16(13-15-30-2)26-18(28)19(21,22)20(23,24)25/h16H,3-15H2,1-2H3,(H,26,28).
What are the key properties of dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 463.55 g/mol, XLogP of 5.89, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).