4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid

C8H12F3NO3S — CID 115596389

IUPAC4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-12(4-2-3-7(14)15)6(13)5-16-8(9,10)11/h2-5H2,1H3,(H,14,15)
InChIKeyRRPCQVLQEZGSDA-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.56
Rot. Bonds6

About 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid

4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 115596389) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
PubChem CID115596389
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-12(4-2-3-7(14)15)6(13)5-16-8(9,10)11/h2-5H2,1H3,(H,14,15)
InChIKeyRRPCQVLQEZGSDA-UHFFFAOYSA-N
XLogP1.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[methyl(2,2,2-trifluoroethyl)amino]-5-oxopentanoic acid
CID 60891554
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
CID 54943106
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
4-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]butanoic acid
CID 43172456
4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 43403414
4-[6-aminohexanoyl(methyl)amino]butanoic acid
CID 61160590
4-[3-ethylpentanoyl(methyl)amino]butanoic acid
CID 119347002
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid (CID 115596389) is 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)CSC(F)(F)F.
What is the InChIKey of 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is RRPCQVLQEZGSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-12(4-2-3-7(14)15)6(13)5-16-8(9,10)11/h2-5H2,1H3,(H,14,15).
What are the key properties of 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid?
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 115596389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).