N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C14H26N2O9 — CID 70247867

IUPACN-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H](CO)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h8-14,17-19,22-23H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyVGIHUOFYJBOPSW-BUWWMVEJSA-N
MW366.37 g/mol
LogP-4.20
Rot. Bonds8

About N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 70247867) has the molecular formula C14H26N2O9 and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID70247867
Molecular FormulaC14H26N2O9
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H](CO)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h8-14,17-19,22-23H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyVGIHUOFYJBOPSW-BUWWMVEJSA-N
XLogP-4.20
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-4.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851261
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58201950
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997
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CID 11608397
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 70247867) is N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H](CO)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is VGIHUOFYJBOPSW-BUWWMVEJSA-N. The full InChI is InChI=1S/C14H26N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h8-14,17-19,22-23H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 366.37 g/mol, XLogP of -4.20, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 70247867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).