[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate

C20H33F3N2O5S — CID 159823620

IUPAC[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(SCCCCCCNC(=O)C(F)(F)F)OC(COC(C)=O)C(C)C1C
InChIInChI=1S/C20H33F3N2O5S/c1-12-13(2)17(25-14(3)26)18(30-16(12)11-29-15(4)27)31-10-8-6-5-7-9-24-19(28)20(21,22)23/h12-13,16-18H,5-11H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyBZFOXCXYDCCKRE-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.02
Rot. Bonds11

About [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate

[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 159823620) has the molecular formula C20H33F3N2O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate
PubChem CID159823620
Molecular FormulaC20H33F3N2O5S
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(SCCCCCCNC(=O)C(F)(F)F)OC(COC(C)=O)C(C)C1C
InChIInChI=1S/C20H33F3N2O5S/c1-12-13(2)17(25-14(3)26)18(30-16(12)11-29-15(4)27)31-10-8-6-5-7-9-24-19(28)20(21,22)23/h12-13,16-18H,5-11H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyBZFOXCXYDCCKRE-UHFFFAOYSA-N
XLogP3.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
CID 21058824
[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 58069896
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
CID 123821967
N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 101205167
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-(3-amino-3-oxopropoxy)propan-2-yl]amino]-5-oxopentanoate
CID 123928320
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
CID 157118156
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate (CID 159823620) is [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)NC1C(SCCCCCCNC(=O)C(F)(F)F)OC(COC(C)=O)C(C)C1C.
What is the InChIKey of [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is BZFOXCXYDCCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N2O5S/c1-12-13(2)17(25-14(3)26)18(30-16(12)11-29-15(4)27)31-10-8-6-5-7-9-24-19(28)20(21,22)23/h12-13,16-18H,5-11H2,1-4H3,(H,24,28)(H,25,26).
What are the key properties of [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 470.55 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-dimethyl-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 159823620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).