methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate

C9H12F3N3O5 — CID 533959

IUPACmethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O5/c1-20-7(18)4-14-5(16)2-13-6(17)3-15-8(19)9(10,11)12/h2-4H2,1H3,(H,13,17)(H,14,16)(H,15,19)
InChIKeyJRPDARCFVAMKNG-UHFFFAOYSA-N
MW299.21 g/mol
LogP-1.93
Rot. Bonds6

About methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 533959) has the molecular formula C9H12F3N3O5 and a molecular weight of 299.21 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID533959
Molecular FormulaC9H12F3N3O5
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Namemethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O5/c1-20-7(18)4-14-5(16)2-13-6(17)3-15-8(19)9(10,11)12/h2-4H2,1H3,(H,13,17)(H,14,16)(H,15,19)
InChIKeyJRPDARCFVAMKNG-UHFFFAOYSA-N
XLogP-1.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 533959) is methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is JRPDARCFVAMKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O5/c1-20-7(18)4-14-5(16)2-13-6(17)3-15-8(19)9(10,11)12/h2-4H2,1H3,(H,13,17)(H,14,16)(H,15,19).
What are the key properties of methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 299.21 g/mol, XLogP of -1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 533959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).