2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid

C19H38NO10P — CID 153447669

IUPAC2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid
SMILESCC(=O)NC1C(OCCOC(C)(C)C)OC(CO)C(OCCOP(=O)(O)C(C)C)C1O
InChIInChI=1S/C19H38NO10P/c1-12(2)31(24,25)29-10-8-26-17-14(11-21)30-18(15(16(17)23)20-13(3)22)27-7-9-28-19(4,5)6/h12,14-18,21,23H,7-11H2,1-6H3,(H,20,22)(H,24,25)
InChIKeyVJBVAVNVVPITAS-UHFFFAOYSA-N
MW471.48 g/mol
LogP0.40
Rot. Bonds12

About 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid

2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid (PubChem CID 153447669) has the molecular formula C19H38NO10P and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid
PubChem CID153447669
Molecular FormulaC19H38NO10P
Molecular Weight471.48 g/mol
Exact Mass471.22
IUPAC Name2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid
SMILESCC(=O)NC1C(OCCOC(C)(C)C)OC(CO)C(OCCOP(=O)(O)C(C)C)C1O
InChIInChI=1S/C19H38NO10P/c1-12(2)31(24,25)29-10-8-26-17-14(11-21)30-18(15(16(17)23)20-13(3)22)27-7-9-28-19(4,5)6/h12,14-18,21,23H,7-11H2,1-6H3,(H,20,22)(H,24,25)
InChIKeyVJBVAVNVVPITAS-UHFFFAOYSA-N
XLogP0.40
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-4-yl]oxyethoxy-ethylphosphinic acid
CID 171600635
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid
CID 153447700
[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
CID 169069392
2-[5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyethoxy-tert-butylphosphinic acid;[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid;[5-amino-3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-2-yl]methoxy-tert-butylphosphinic acid;2-[[5-amino-3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-2-yl]methoxy]ethoxy-tert-butylphosphinic acid;2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid;[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid;tert-butyl-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy]phosphinic acid;tert-butyl-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyphosphinic acid
CID 165036416
2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid
CID 153447698
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide
CID 130474562
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2S,3R,4R,5S,6R)-4-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11113454
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid?
The IUPAC name of 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid (CID 153447669) is 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid.
What is the SMILES notation for 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid?
The canonical SMILES for 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid is CC(=O)NC1C(OCCOC(C)(C)C)OC(CO)C(OCCOP(=O)(O)C(C)C)C1O.
What is the InChIKey of 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid?
The InChIKey is VJBVAVNVVPITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO10P/c1-12(2)31(24,25)29-10-8-26-17-14(11-21)30-18(15(16(17)23)20-13(3)22)27-7-9-28-19(4,5)6/h12,14-18,21,23H,7-11H2,1-6H3,(H,20,22)(H,24,25).
What are the key properties of 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid?
2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid has a molecular weight of 471.48 g/mol, XLogP of 0.40, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 153447669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).