4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid

C12H15F6N3O5 — CID 87217763

IUPAC4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCN(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)20-4-6-21(10(26)12(16,17)18)5-3-19-7(22)1-2-8(23)24/h1-6H2,(H,19,22)(H,20,25)(H,23,24)
InChIKeyAXJVUJTWRPSDNM-UHFFFAOYSA-N
MW395.26 g/mol
LogP0.04
Rot. Bonds9

About 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid

4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid (PubChem CID 87217763) has the molecular formula C12H15F6N3O5 and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
PubChem CID87217763
Molecular FormulaC12H15F6N3O5
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCN(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)20-4-6-21(10(26)12(16,17)18)5-3-19-7(22)1-2-8(23)24/h1-6H2,(H,19,22)(H,20,25)(H,23,24)
InChIKeyAXJVUJTWRPSDNM-UHFFFAOYSA-N
XLogP0.04
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid (CID 87217763) is 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid is O=C(O)CCC(=O)NCCN(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid?
The InChIKey is AXJVUJTWRPSDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)20-4-6-21(10(26)12(16,17)18)5-3-19-7(22)1-2-8(23)24/h1-6H2,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid?
4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid has a molecular weight of 395.26 g/mol, XLogP of 0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 87217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).