4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C8H13F3N2O3S — CID 16781448

IUPAC4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3S/c1-17-3-2-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyYEKMMFHXBFTVKD-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.05
Rot. Bonds6

About 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 16781448) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID16781448
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3S/c1-17-3-2-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyYEKMMFHXBFTVKD-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-(Aminocarbonyl)methionine
CID 121697
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoate
CID 1745307
(2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoate
CID 1745309
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
(2S)-4-(methylsulfanyl)-2-(trifluoroacetamido)butanoic acid
CID 14877186
Trifluoromethylmethionine
CID 87668435
N-(Trifluoroacetyl)methionine
CID 328218
Carbonyl bis(l-methionine)
CID 86734237

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 16781448) is 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is YEKMMFHXBFTVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c1-17-3-2-5(6(14)15)13-7(16)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 274.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 16781448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).