butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

C13H19F5N2O4 — CID 91718940

IUPACbutyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5N2O4/c1-2-3-8-24-10(22)5-7-19-9(21)4-6-20-11(23)12(14,15)13(16,17)18/h2-8H2,1H3,(H,19,21)(H,20,23)
InChIKeyPYQYQCVNYLAZRH-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.54
Rot. Bonds10

About butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (PubChem CID 91718940) has the molecular formula C13H19F5N2O4 and a molecular weight of 362.30 g/mol. Its IUPAC name is butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namebutyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
PubChem CID91718940
Molecular FormulaC13H19F5N2O4
Molecular Weight362.30 g/mol
Exact Mass362.13
IUPAC Namebutyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5N2O4/c1-2-3-8-24-10(22)5-7-19-9(21)4-6-20-11(23)12(14,15)13(16,17)18/h2-8H2,1H3,(H,19,21)(H,20,23)
InChIKeyPYQYQCVNYLAZRH-UHFFFAOYSA-N
XLogP1.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The IUPAC name of butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (CID 91718940) is butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.
What is the SMILES notation for butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The canonical SMILES for butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is CCCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The InChIKey is PYQYQCVNYLAZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N2O4/c1-2-3-8-24-10(22)5-7-19-9(21)4-6-20-11(23)12(14,15)13(16,17)18/h2-8H2,1H3,(H,19,21)(H,20,23).
What are the key properties of butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate has a molecular weight of 362.30 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 91718940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).