propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

C17H25F7N2O4S2 — CID 91745414

IUPACpropyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F7N2O4S2/c1-4-7-30-13(28)11(6-9-32-3)25-12(27)10(5-8-31-2)26-14(29)15(18,19)16(20,21)17(22,23)24/h10-11H,4-9H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyRWCHPBZRUMKKPI-UHFFFAOYSA-N
MW518.52 g/mol
LogP3.25
Rot. Bonds14

About propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate

propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91745414) has the molecular formula C17H25F7N2O4S2 and a molecular weight of 518.52 g/mol. Its IUPAC name is propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91745414
Molecular FormulaC17H25F7N2O4S2
Molecular Weight518.52 g/mol
Exact Mass518.11
IUPAC Namepropyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F7N2O4S2/c1-4-7-30-13(28)11(6-9-32-3)25-12(27)10(5-8-31-2)26-14(29)15(18,19)16(20,21)17(22,23)24/h10-11H,4-9H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyRWCHPBZRUMKKPI-UHFFFAOYSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
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-pentafluoropropionyl-, isobutyl ester
CID 91694298

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 91745414) is propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is CCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RWCHPBZRUMKKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F7N2O4S2/c1-4-7-30-13(28)11(6-9-32-3)25-12(27)10(5-8-31-2)26-14(29)15(18,19)16(20,21)17(22,23)24/h10-11H,4-9H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 518.52 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91745414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).