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

C16H23F7N2O4S2 — CID 91745226

IUPACethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7N2O4S2/c1-4-29-12(27)10(6-8-31-3)24-11(26)9(5-7-30-2)25-13(28)14(17,18)15(19,20)16(21,22)23/h9-10H,4-8H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyJZYUUBCFPALJSY-UHFFFAOYSA-N
MW504.49 g/mol
LogP2.86
Rot. Bonds13

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

ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91745226) has the molecular formula C16H23F7N2O4S2 and a molecular weight of 504.49 g/mol. Its IUPAC name is ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91745226
Molecular FormulaC16H23F7N2O4S2
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Nameethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7N2O4S2/c1-4-29-12(27)10(6-8-31-3)24-11(26)9(5-7-30-2)25-13(28)14(17,18)15(19,20)16(21,22)23/h9-10H,4-8H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyJZYUUBCFPALJSY-UHFFFAOYSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
(4S)-5-ethoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 71408414
ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 59070616
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
CID 22296407
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
CID 19785904
ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 110189660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 91745226) is ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is JZYUUBCFPALJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7N2O4S2/c1-4-29-12(27)10(6-8-31-3)24-11(26)9(5-7-30-2)25-13(28)14(17,18)15(19,20)16(21,22)23/h9-10H,4-8H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate?
ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 504.49 g/mol, XLogP of 2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91745226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).