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

C17H27F5N2O4S2 — CID 91744882

IUPAC2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)NC(CCSC)C(=O)OCC(C)C
InChIInChI=1S/C17H27F5N2O4S2/c1-10(2)9-28-14(26)12(6-8-30-4)23-13(25)11(5-7-29-3)24-15(27)16(18,19)17(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,25)(H,24,27)
InChIKeyVZDDUHCVAMNMOT-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.86
Rot. Bonds13

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

2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (PubChem CID 91744882) has the molecular formula C17H27F5N2O4S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
PubChem CID91744882
Molecular FormulaC17H27F5N2O4S2
Molecular Weight482.54 g/mol
Exact Mass482.13
IUPAC Name2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
SMILESCSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)NC(CCSC)C(=O)OCC(C)C
InChIInChI=1S/C17H27F5N2O4S2/c1-10(2)9-28-14(26)12(6-8-30-4)23-13(25)11(5-7-29-3)24-15(27)16(18,19)17(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,25)(H,24,27)
InChIKeyVZDDUHCVAMNMOT-UHFFFAOYSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate with MolForge

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Related Compounds

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-heptafluorobutyryl-, isohexyl ester
CID 91691542
l-Methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91694298
N-(Heptafluorobutyryl)methionine propyl ester
CID 91694300

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The IUPAC name of 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (CID 91744882) is 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.
What is the SMILES notation for 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The canonical SMILES for 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is CSCCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)NC(CCSC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The InChIKey is VZDDUHCVAMNMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5N2O4S2/c1-10(2)9-28-14(26)12(6-8-30-4)23-13(25)11(5-7-29-3)24-15(27)16(18,19)17(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,25)(H,24,27).
What are the key properties of 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate has a molecular weight of 482.54 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 2-methylpropyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 91744882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).