pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

C14H20F7NO3S — CID 91738764

IUPACpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3S/c1-3-4-5-7-25-10(23)9(6-8-26-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24)
InChIKeySIRQYVCEKSOANO-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.79
Rot. Bonds11

About pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 91738764) has the molecular formula C14H20F7NO3S and a molecular weight of 415.37 g/mol. Its IUPAC name is pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID91738764
Molecular FormulaC14H20F7NO3S
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Namepentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3S/c1-3-4-5-7-25-10(23)9(6-8-26-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24)
InChIKeySIRQYVCEKSOANO-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
N-acetyl-L-methionine ethyl ester
CID 7018240
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Methionine, n-pentafluoropropionyl-, butyl ester
CID 86238596
l-Methionine, n-heptafluorobutyryl-, ethyl ester
CID 86238650
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
L-Methionine, N-chlorodifluoroacetyl-, ethyl ester
CID 91694293

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 91738764) is pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is SIRQYVCEKSOANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F7NO3S/c1-3-4-5-7-25-10(23)9(6-8-26-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24).
What are the key properties of pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 415.37 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91738764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).