2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

C10H16F3NO4 — CID 79793166

IUPAC2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-3-9(2,8(16)17)14-7(15)4-5-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySRQURBSGTBVABN-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.32
Rot. Bonds7

About 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 79793166) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID79793166
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-3-9(2,8(16)17)14-7(15)4-5-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySRQURBSGTBVABN-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 79793166) is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is SRQURBSGTBVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-3-9(2,8(16)17)14-7(15)4-5-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 79793166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).