2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

C10H16F3NO4 — CID 81369112

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

About 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 81369112) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID81369112
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-9(2,8(16)17)5-14-7(15)3-4-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGGBUBPZQGOGNHH-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 81369112) is 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is GGBUBPZQGOGNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-9(2,8(16)17)5-14-7(15)3-4-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 81369112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).