2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid

C11H18F3NO4 — CID 62819463

IUPAC2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-4-15(10(2,3)9(17)18)8(16)5-6-19-7-11(12,13)14/h4-7H2,1-3H3,(H,17,18)
InChIKeyCMYHMCUQYZYECN-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.67
Rot. Bonds7

About 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid

2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid (PubChem CID 62819463) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
PubChem CID62819463
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C11H18F3NO4/c1-4-15(10(2,3)9(17)18)8(16)5-6-19-7-11(12,13)14/h4-7H2,1-3H3,(H,17,18)
InChIKeyCMYHMCUQYZYECN-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl [(3-hydroxypropyl)-trifluoroacetylamino]acetate
CID 85812908
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
Methyl 2-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 43423880
2-[Cyclopropylmethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43655307
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
Ethyl 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 54900927
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54925780
Methyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 54945930
2-[Cyclopropyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54946251
Methyl 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 54979503
Ethyl 2-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 55003781

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid (CID 62819463) is 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid is CCN(C(=O)CCOCC(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is CMYHMCUQYZYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-4-15(10(2,3)9(17)18)8(16)5-6-19-7-11(12,13)14/h4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).