3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid

C10H17F2NO4 — CID 103206055

IUPAC3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-10(2,5-9(15)16)13-8(14)3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNJIBXWSTKCENSX-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.03
Rot. Bonds8

About 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid

3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 103206055) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID103206055
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-10(2,5-9(15)16)13-8(14)3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNJIBXWSTKCENSX-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.03
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-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid (CID 103206055) is 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CCOCC(F)F.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is NJIBXWSTKCENSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-10(2,5-9(15)16)13-8(14)3-4-17-6-7(11)12/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid?
3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 253.24 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 103206055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).