4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid

C8H12F3NO3S — CID 115923960

IUPAC4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)CSC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(2-3-7(14)15)12-6(13)4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyBNNORFJENNUQIP-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.61
Rot. Bonds6

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

4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid (PubChem CID 115923960) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid
PubChem CID115923960
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)CSC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(2-3-7(14)15)12-6(13)4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyBNNORFJENNUQIP-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
CID 95771967
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 115731360
4-[[2-(3-carboxypropanoylamino)acetyl]amino]pentanoic acid
CID 134182114
4-[(3-amino-2,2,3-trimethylbutanoyl)amino]pentanoic acid
CID 65267384
4-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 103206025
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 106431579
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
N-[(2S)-1-aminopropan-2-yl]-2-tert-butylsulfanylacetamide;hydrochloride
CID 120506117

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid (CID 115923960) is 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid is CC(CCC(=O)O)NC(=O)CSC(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid?
The InChIKey is BNNORFJENNUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-5(2-3-7(14)15)12-6(13)4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid?
4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 115923960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).