ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate

C11H16F3N3O5 — CID 23278173

IUPACethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O5/c1-2-22-9(20)6-17-8(19)5-16-7(18)3-4-15-10(21)11(12,13)14/h2-6H2,1H3,(H,15,21)(H,16,18)(H,17,19)
InChIKeyHOPKMNGFFLMLIJ-UHFFFAOYSA-N
MW327.26 g/mol
LogP-1.15
Rot. Bonds8

About ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate

ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate (PubChem CID 23278173) has the molecular formula C11H16F3N3O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate
PubChem CID23278173
Molecular FormulaC11H16F3N3O5
Molecular Weight327.26 g/mol
Exact Mass327.10
IUPAC Nameethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O5/c1-2-22-9(20)6-17-8(19)5-16-7(18)3-4-15-10(21)11(12,13)14/h2-6H2,1H3,(H,15,21)(H,16,18)(H,17,19)
InChIKeyHOPKMNGFFLMLIJ-UHFFFAOYSA-N
XLogP-1.15
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate (CID 23278173) is ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate?
The InChIKey is HOPKMNGFFLMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O5/c1-2-22-9(20)6-17-8(19)5-16-7(18)3-4-15-10(21)11(12,13)14/h2-6H2,1H3,(H,15,21)(H,16,18)(H,17,19).
What are the key properties of ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate?
ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate has a molecular weight of 327.26 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate is sourced from PubChem (CID 23278173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).