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

C19H31F5N2O4S2 — CID 91740559

IUPAC4-methylpentyl 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)OCCCC(C)C
InChIInChI=1S/C19H31F5N2O4S2/c1-12(2)6-5-9-30-16(28)14(8-11-32-4)25-15(27)13(7-10-31-3)26-17(29)18(20,21)19(22,23)24/h12-14H,5-11H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyQJUSGMUJNDXBAS-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.64
Rot. Bonds15

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

4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (PubChem CID 91740559) has the molecular formula C19H31F5N2O4S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.

Molecular Properties

Compound Name4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate
PubChem CID91740559
Molecular FormulaC19H31F5N2O4S2
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Name4-methylpentyl 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)OCCCC(C)C
InChIInChI=1S/C19H31F5N2O4S2/c1-12(2)6-5-9-30-16(28)14(8-11-32-4)25-15(27)13(7-10-31-3)26-17(29)18(20,21)19(22,23)24/h12-14H,5-11H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyQJUSGMUJNDXBAS-UHFFFAOYSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 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-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
l-Methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91694298
l-Methionine, n-pentafluoropropionyl-, isohexyl ester
CID 91735677
l-Methionine, n-heptafluorobutyryl-, pentyl ester
CID 91738764
l-Methionine, n-heptafluorobutyryl-, hexyl ester
CID 91740185
L-Homocysteine, S-[3-butoxy-3-oxo-2-[(trifluoroacetyl)amino]propyl]-N-(trifluoroacetyl)-, butyl ester, (R)-
CID 534248
l-Methionyl-l-methionine, n-heptafluorobutyryl-, pentyl ester
CID 91694285
l-Methionyl-l-methionine, n-heptafluorobutyryl-, decyl ester
CID 91694286
l-Methionyl-l-methionine, n-heptafluorobutyryl-, undecyl ester
CID 91694287
l-Methionyl-l-methionine, n-heptafluorobutyryl-, butyl ester
CID 91694304
l-Leucyl-l-leucine, n-pentafluoropropionyl-, butyl ester
CID 91698996

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The IUPAC name of 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate (CID 91740559) is 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate.
What is the SMILES notation for 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The canonical SMILES for 4-methylpentyl 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)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
The InChIKey is QJUSGMUJNDXBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F5N2O4S2/c1-12(2)6-5-9-30-16(28)14(8-11-32-4)25-15(27)13(7-10-31-3)26-17(29)18(20,21)19(22,23)24/h12-14H,5-11H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate?
4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate has a molecular weight of 510.59 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-methylsulfanyl-2-[[4-methylsulfanyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 91740559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).