4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

C9H15F3N2O3S — CID 79260652

IUPAC4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGZZBTNJQTAIOMZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.46
Rot. Bonds8

About 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (PubChem CID 79260652) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
PubChem CID79260652
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGZZBTNJQTAIOMZ-UHFFFAOYSA-N
XLogP0.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-acetyl-L-methionine
CID 448580
N-Acetyl-DL-methionine
CID 6180
L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
N-acetyl-D-methionine
CID 6991987
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Glycylmethionine, DL-
CID 96757
Methionylglycine
CID 259185
Methionylalanine
CID 14878381
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Glycyl-L-methionine
CID 151282
L-Methionyl-L-alanine
CID 7009581

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid (CID 79260652) is 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is CSCCC(NC(=O)CNCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
The InChIKey is GZZBTNJQTAIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-18-3-2-6(8(16)17)14-7(15)4-13-5-9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid has a molecular weight of 288.29 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79260652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).