2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid

C10H17F3N2O4 — CID 61491449

IUPAC2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-9(2,7(16)17)15-8(18)14-4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBVIMWTGQIJJZED-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.12
Rot. Bonds7

About 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid

2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid (PubChem CID 61491449) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
PubChem CID61491449
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-9(2,7(16)17)15-8(18)14-4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBVIMWTGQIJJZED-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.12
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-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid (CID 61491449) is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid is CC(C)(NC(=O)NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
The InChIKey is BVIMWTGQIJJZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-9(2,7(16)17)15-8(18)14-4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid?
2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 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)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61491449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).