[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate

C11H20N2O8S — CID 167078937

IUPAC[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)NC1C(N)OC(COS(C)(=O)=O)C(O)C1OC(C)=O
InChIInChI=1S/C11H20N2O8S/c1-5(14)13-8-10(20-6(2)15)9(16)7(21-11(8)12)4-19-22(3,17)18/h7-11,16H,4,12H2,1-3H3,(H,13,14)
InChIKeyNCUHFTOKICWIEK-UHFFFAOYSA-N
MW340.35 g/mol
LogP-2.56
Rot. Bonds5

About [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate

[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate (PubChem CID 167078937) has the molecular formula C11H20N2O8S and a molecular weight of 340.35 g/mol. Its IUPAC name is [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate
PubChem CID167078937
Molecular FormulaC11H20N2O8S
Molecular Weight340.35 g/mol
Exact Mass340.09
IUPAC Name[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)NC1C(N)OC(COS(C)(=O)=O)C(O)C1OC(C)=O
InChIInChI=1S/C11H20N2O8S/c1-5(14)13-8-10(20-6(2)15)9(16)7(21-11(8)12)4-19-22(3,17)18/h7-11,16H,4,12H2,1-3H3,(H,13,14)
InChIKeyNCUHFTOKICWIEK-UHFFFAOYSA-N
XLogP-2.56
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl] acetate;[3-acetamido-5-hydroxy-4-methyl-6-(methylsulfonyloxymethyl)oxan-2-yl] acetate
CID 165014601
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[4,5-diacetyloxy-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 135014342
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 139063557
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 172641760
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate?
The IUPAC name of [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate (CID 167078937) is [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate is CC(=O)NC1C(N)OC(COS(C)(=O)=O)C(O)C1OC(C)=O.
What is the InChIKey of [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate?
The InChIKey is NCUHFTOKICWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O8S/c1-5(14)13-8-10(20-6(2)15)9(16)7(21-11(8)12)4-19-22(3,17)18/h7-11,16H,4,12H2,1-3H3,(H,13,14).
What are the key properties of [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate?
[3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate has a molecular weight of 340.35 g/mol, XLogP of -2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-2-amino-5-hydroxy-6-(methylsulfonyloxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 167078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).