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

C15H22F7NO3S — CID 91740185

IUPAChexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F7NO3S/c1-3-4-5-6-8-26-11(24)10(7-9-27-2)23-12(25)13(16,17)14(18,19)15(20,21)22/h10H,3-9H2,1-2H3,(H,23,25)
InChIKeySYZFLABRJFVDFZ-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.18
Rot. Bonds12

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

hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 91740185) has the molecular formula C15H22F7NO3S and a molecular weight of 429.40 g/mol. Its IUPAC name is hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namehexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID91740185
Molecular FormulaC15H22F7NO3S
Molecular Weight429.40 g/mol
Exact Mass429.12
IUPAC Namehexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H22F7NO3S/c1-3-4-5-6-8-26-11(24)10(7-9-27-2)23-12(25)13(16,17)14(18,19)15(20,21)22/h10H,3-9H2,1-2H3,(H,23,25)
InChIKeySYZFLABRJFVDFZ-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.18
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-pentafluoropropionyl-, isobutyl ester
CID 91694298

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 91740185) is hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is SYZFLABRJFVDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO3S/c1-3-4-5-6-8-26-11(24)10(7-9-27-2)23-12(25)13(16,17)14(18,19)15(20,21)22/h10H,3-9H2,1-2H3,(H,23,25).
What are the key properties of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 429.40 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91740185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).