3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid

C11H18F3NO6S — CID 122072886

IUPAC3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C11H18F3NO6S/c1-4-21-9(16)5-8(11(12,13)14)22(19,20)15(3)6-7(2)10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyBGNGANZAIJOGDF-UHFFFAOYSA-N
MW349.33 g/mol
LogP0.85
Rot. Bonds8

About 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 122072886) has the molecular formula C11H18F3NO6S and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID122072886
Molecular FormulaC11H18F3NO6S
Molecular Weight349.33 g/mol
Exact Mass349.08
IUPAC Name3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CC(C(F)(F)F)S(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C11H18F3NO6S/c1-4-21-9(16)5-8(11(12,13)14)22(19,20)15(3)6-7(2)10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyBGNGANZAIJOGDF-UHFFFAOYSA-N
XLogP0.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008563
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877476
3-[[2-(ethoxycarbonylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 55007638
3-[[butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
CID 87454036

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 122072886) is 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid is CCOC(=O)CC(C(F)(F)F)S(=O)(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BGNGANZAIJOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO6S/c1-4-21-9(16)5-8(11(12,13)14)22(19,20)15(3)6-7(2)10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 349.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122072886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).