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

C11H18F3NO4 — CID 55123102

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-3-15(6-8(2)10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyFFOJFWWJRDJZDN-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.52
Rot. Bonds8

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

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid (PubChem CID 55123102) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
PubChem CID55123102
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-3-15(6-8(2)10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyFFOJFWWJRDJZDN-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.52
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

Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
2,2-Dimethyl-3-[methyl-(2,2,2-trifluoroacetyl)amino]propionic acid ethyl ester
CID 90176642
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
Ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate;2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
CID 160422014
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
CID 162686853
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
CID 162686857
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
Methyl 3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54978348

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid (CID 55123102) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is FFOJFWWJRDJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-3-15(6-8(2)10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).