N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide

C17H24N2O7 — CID 118040289

IUPACN-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C17H24N2O7/c1-9(21)18-14-13(8-20)26-17(15(16(14)23)19-10(2)22)25-12-6-4-11(24-3)5-7-12/h4-7,13-17,20,23H,8H2,1-3H3,(H,18,21)(H,19,22)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyOSPUCPOEUSMYBZ-UHDSXZAQSA-N
MW368.39 g/mol
LogP-0.84
Rot. Bonds6

About N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide

N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide (PubChem CID 118040289) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
PubChem CID118040289
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC NameN-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C17H24N2O7/c1-9(21)18-14-13(8-20)26-17(15(16(14)23)19-10(2)22)25-12-6-4-11(24-3)5-7-12/h4-7,13-17,20,23H,8H2,1-3H3,(H,18,21)(H,19,22)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyOSPUCPOEUSMYBZ-UHDSXZAQSA-N
XLogP-0.84
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
CID 58658706
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide (CID 118040289) is N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide is COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide?
The InChIKey is OSPUCPOEUSMYBZ-UHDSXZAQSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-9(21)18-14-13(8-20)26-17(15(16(14)23)19-10(2)22)25-12-6-4-11(24-3)5-7-12/h4-7,13-17,20,23H,8H2,1-3H3,(H,18,21)(H,19,22)/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide?
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide has a molecular weight of 368.39 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 118040289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).