ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate

C15H23F5N2O4S2 — CID 91744298

IUPACethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5N2O4S2/c1-4-26-12(24)10(6-8-28-3)21-11(23)9(5-7-27-2)22-13(25)14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyIYQSROYSNUICSQ-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.22
Rot. Bonds12

About ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate

ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (PubChem CID 91744298) has the molecular formula C15H23F5N2O4S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
PubChem CID91744298
Molecular FormulaC15H23F5N2O4S2
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Nameethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5N2O4S2/c1-4-26-12(24)10(6-8-28-3)21-11(23)9(5-7-27-2)22-13(25)14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyIYQSROYSNUICSQ-UHFFFAOYSA-N
XLogP2.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate 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
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (CID 91744298) is ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is CCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The InChIKey is IYQSROYSNUICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5N2O4S2/c1-4-26-12(24)10(6-8-28-3)21-11(23)9(5-7-27-2)22-13(25)14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate has a molecular weight of 454.48 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 91744298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).