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

C16H25F5N2O4S2 — CID 91744603

IUPACpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5N2O4S2/c1-4-7-27-13(25)11(6-9-29-3)22-12(24)10(5-8-28-2)23-14(26)15(17,18)16(19,20)21/h10-11H,4-9H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyMJFBEFMYDBJZKV-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.61
Rot. Bonds13

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

propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (PubChem CID 91744603) has the molecular formula C16H25F5N2O4S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Namepropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
PubChem CID91744603
Molecular FormulaC16H25F5N2O4S2
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Namepropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5N2O4S2/c1-4-7-27-13(25)11(6-9-29-3)22-12(24)10(5-8-28-2)23-14(26)15(17,18)16(19,20)21/h10-11H,4-9H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyMJFBEFMYDBJZKV-UHFFFAOYSA-N
XLogP2.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 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
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 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The IUPAC name of propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (CID 91744603) is propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.
What is the SMILES notation for propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The canonical SMILES for propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is CCCOC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The InChIKey is MJFBEFMYDBJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5N2O4S2/c1-4-7-27-13(25)11(6-9-29-3)22-12(24)10(5-8-28-2)23-14(26)15(17,18)16(19,20)21/h10-11H,4-9H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate has a molecular weight of 468.51 g/mol, XLogP of 2.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 91744603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).