methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate

C11H12F7N3O5 — CID 533961

IUPACmethyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7N3O5/c1-26-7(24)4-20-5(22)2-19-6(23)3-21-8(25)9(12,13)10(14,15)11(16,17)18/h2-4H2,1H3,(H,19,23)(H,20,22)(H,21,25)
InChIKeyIVISZCSWVJAMMC-UHFFFAOYSA-N
MW399.22 g/mol
LogP-0.66
Rot. Bonds8

About methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate (PubChem CID 533961) has the molecular formula C11H12F7N3O5 and a molecular weight of 399.22 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate
PubChem CID533961
Molecular FormulaC11H12F7N3O5
Molecular Weight399.22 g/mol
Exact Mass399.07
IUPAC Namemethyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7N3O5/c1-26-7(24)4-20-5(22)2-19-6(23)3-21-8(25)9(12,13)10(14,15)11(16,17)18/h2-4H2,1H3,(H,19,23)(H,20,22)(H,21,25)
InChIKeyIVISZCSWVJAMMC-UHFFFAOYSA-N
XLogP-0.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4197155
N-(N-(Trifluoroacetyl)glycyl)glycine methyl ester
CID 136282
Glycine, N-[N-[N-(trifluoroacetyl)glycyl]glycyl]-, methyl ester
CID 533959
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
2-[2-(4-Aminobutanoylamino)ethylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 46905359
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Trifluoroacetyl-l-valyl-l-valine methyl ester
CID 11759187
methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
CID 164673424
N-(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)glycine propyl ester
CID 540601
Methyl 2-[[2-[[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate
CID 542112
Methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate
CID 551921
N-(Heptafluorobutyryl)alanine propyl ester
CID 617675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate (CID 533961) is methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate?
The InChIKey is IVISZCSWVJAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7N3O5/c1-26-7(24)4-20-5(22)2-19-6(23)3-21-8(25)9(12,13)10(14,15)11(16,17)18/h2-4H2,1H3,(H,19,23)(H,20,22)(H,21,25).
What are the key properties of methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate has a molecular weight of 399.22 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 533961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).