2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate

C11H19F3N2O3S — CID 141478781

IUPAC2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate
SMILESCN(C)CCOC(=O)CCSCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3S/c1-16(2)5-6-19-9(17)3-7-20-8-4-15-10(18)11(12,13)14/h3-8H2,1-2H3,(H,15,18)
InChIKeyWXFUAEMDODPGKS-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.89
Rot. Bonds9

About 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate

2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate (PubChem CID 141478781) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate
PubChem CID141478781
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate
SMILESCN(C)CCOC(=O)CCSCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3S/c1-16(2)5-6-19-9(17)3-7-20-8-4-15-10(18)11(12,13)14/h3-8H2,1-2H3,(H,15,18)
InChIKeyWXFUAEMDODPGKS-UHFFFAOYSA-N
XLogP0.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate (CID 141478781) is 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate is CN(C)CCOC(=O)CCSCCNC(=O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate?
The InChIKey is WXFUAEMDODPGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-16(2)5-6-19-9(17)3-7-20-8-4-15-10(18)11(12,13)14/h3-8H2,1-2H3,(H,15,18).
What are the key properties of 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate?
2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate has a molecular weight of 316.35 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanyl]propanoate is sourced from PubChem (CID 141478781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).