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

C11H18F3NO4 — CID 65215233

IUPAC3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-7(2)8(10(17)18)5-15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEUDHADOWORDSU-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.43
Rot. Bonds8

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

3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid (PubChem CID 65215233) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
PubChem CID65215233
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-7(2)8(10(17)18)5-15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEUDHADOWORDSU-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.43
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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Related Compounds

N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
N-(2-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103770915
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107156756
N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107157536
2-hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanamide
CID 107362626
N-(2-bromopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212739
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
2-[(4-aminopentanoylamino)methyl]-3-methylbutanoic acid
CID 65223873
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid (CID 65215233) is 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid is CC(C)C(CNC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid?
The InChIKey is VEUDHADOWORDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-7(2)8(10(17)18)5-15-9(16)3-4-19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid?
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid is sourced from PubChem (CID 65215233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).