4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid

C12H15F6N3O5 — CID 71421114

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

About 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid

4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid (PubChem CID 71421114) has the molecular formula C12H15F6N3O5 and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid
PubChem CID71421114
Molecular FormulaC12H15F6N3O5
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)19-3-5-21(7(22)1-2-8(23)24)6-4-20-10(26)12(16,17)18/h1-6H2,(H,19,25)(H,20,26)(H,23,24)
InChIKeyOYDVGPLLVCKJKM-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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid (CID 71421114) is 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F.
What is the InChIKey of 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is OYDVGPLLVCKJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)19-3-5-21(7(22)1-2-8(23)24)6-4-20-10(26)12(16,17)18/h1-6H2,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of 4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic 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-[bis[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71421114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).