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

C15H22F7NO3S — CID 91691542

IUPAC4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C15H22F7NO3S/c1-9(2)5-4-7-26-11(24)10(6-8-27-3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25)
InChIKeyPPYXFSQWZOAGNC-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.04
Rot. Bonds11

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

4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 91691542) has the molecular formula C15H22F7NO3S and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID91691542
Molecular FormulaC15H22F7NO3S
Molecular Weight429.40 g/mol
Exact Mass429.12
IUPAC Name4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C15H22F7NO3S/c1-9(2)5-4-7-26-11(24)10(6-8-27-3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25)
InChIKeyPPYXFSQWZOAGNC-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.04
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
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Isoleucine, n-pentafluoropropionyl-, propyl ester
CID 13783250
l-Leucine, n-pentafluoropropionyl-, propyl ester
CID 13783252
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
L-Leucine, N-(trifluoroacetyl)-, butyl ester
CID 13783315
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Leucine, n-pentafluoropropionyl-, butyl ester
CID 85984509

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 91691542) is 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is PPYXFSQWZOAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO3S/c1-9(2)5-4-7-26-11(24)10(6-8-27-3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25).
What are the key properties of 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 429.40 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91691542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).