2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C9H15F3N2O4 — CID 61492739

IUPAC2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-8(2,6(15)16)14-7(17)13-3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUWVVSGNMFNHSKZ-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.73
Rot. Bonds6

About 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 61492739) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID61492739
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-8(2,6(15)16)14-7(17)13-3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUWVVSGNMFNHSKZ-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
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-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 61492739) is 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is CC(C)(NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is UWVVSGNMFNHSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-8(2,6(15)16)14-7(17)13-3-4-18-5-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61492739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).