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

C11H18F3NO4 — CID 43467491

IUPAC3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)8(9(17)18)15-7(16)4-5-19-6-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKYENQQIAOCOQRD-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.57
Rot. Bonds6

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

3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 43467491) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID43467491
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)8(9(17)18)15-7(16)4-5-19-6-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKYENQQIAOCOQRD-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.57
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 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 43467491) is 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CC(C)(C)C(NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is KYENQQIAOCOQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-10(2,3)8(9(17)18)15-7(16)4-5-19-6-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 43467491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).