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

C17H24N2O6 — CID 54246589

IUPACN-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C17H24N2O6/c1-10(21)18-14-13(8-20)25-17(15(16(14)23)19-11(2)22)24-9-12-6-4-3-5-7-12/h3-7,13-17,20,23H,8-9H2,1-2H3,(H,18,21)(H,19,22)/t13-,14+,15-,16+,17+/m1/s1
InChIKeyQTRSWWLUDFAFDY-ALYAQQCSSA-N
MW352.39 g/mol
LogP-0.71
Rot. Bonds6

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

N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 54246589) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
PubChem CID54246589
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC NameN-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C17H24N2O6/c1-10(21)18-14-13(8-20)25-17(15(16(14)23)19-11(2)22)24-9-12-6-4-3-5-7-12/h3-7,13-17,20,23H,8-9H2,1-2H3,(H,18,21)(H,19,22)/t13-,14+,15-,16+,17+/m1/s1
InChIKeyQTRSWWLUDFAFDY-ALYAQQCSSA-N
XLogP-0.71
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11146642
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide (CID 54246589) is N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is QTRSWWLUDFAFDY-ALYAQQCSSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-10(21)18-14-13(8-20)25-17(15(16(14)23)19-11(2)22)24-9-12-6-4-3-5-7-12/h3-7,13-17,20,23H,8-9H2,1-2H3,(H,18,21)(H,19,22)/t13-,14+,15-,16+,17+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide?
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 352.39 g/mol, XLogP of -0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 54246589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).