2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C12H18F5NO3S — CID 91694298

IUPAC2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C12H18F5NO3S/c1-7(2)6-21-9(19)8(4-5-22-3)18-10(20)11(13,14)12(15,16)17/h7-8H,4-6H2,1-3H3,(H,18,20)
InChIKeyJSAAYXUMLFCDGI-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.62
Rot. Bonds8

About 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91694298) has the molecular formula C12H18F5NO3S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91694298
Molecular FormulaC12H18F5NO3S
Molecular Weight351.34 g/mol
Exact Mass351.09
IUPAC Name2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C12H18F5NO3S/c1-7(2)6-21-9(19)8(4-5-22-3)18-10(20)11(13,14)12(15,16)17/h7-8H,4-6H2,1-3H3,(H,18,20)
InChIKeyJSAAYXUMLFCDGI-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
methyl (2R)-2-acetamido-3-(trifluoromethylsulfanyl)propanoate
CID 101665140
N-acetyl-L-methionine ethyl ester
CID 7018240
Methionine, N-acetyl-, methyl ester
CID 537216
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
l-Valine, n-heptafluorobutyryl-, isobutyl ester
CID 13743568
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Valine, n-pentafluoropropionyl-, propyl ester
CID 13783246
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91694298) is 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is JSAAYXUMLFCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3S/c1-7(2)6-21-9(19)8(4-5-22-3)18-10(20)11(13,14)12(15,16)17/h7-8H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 351.34 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91694298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).