[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid

C11H21NO9 — CID 174924869

IUPAC[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(=O)O
InChIInChI=1S/C8H15NO6.C3H6O3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-2(4)3(5)6/h4-8,10,12-13H,2,9H2,1H3;2,4H,1H3,(H,5,6)/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyDUFKOWKESUFVBF-FROKLYQUSA-N
MW311.29 g/mol
LogP-3.23
Rot. Bonds3

About [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid (PubChem CID 174924869) has the molecular formula C11H21NO9 and a molecular weight of 311.29 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
PubChem CID174924869
Molecular FormulaC11H21NO9
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(=O)O
InChIInChI=1S/C8H15NO6.C3H6O3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-2(4)3(5)6/h4-8,10,12-13H,2,9H2,1H3;2,4H,1H3,(H,5,6)/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyDUFKOWKESUFVBF-FROKLYQUSA-N
XLogP-3.23
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid with MolForge

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Related Compounds

[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 174926111
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 175147018
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 174812215
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal
CID 174516749
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-hydroxypropanoic acid
CID 141227294
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
CID 174982099
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
CID 174190783
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxypropanoate
CID 175537882

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid (CID 174924869) is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid is CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(=O)O.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid?
The InChIKey is DUFKOWKESUFVBF-FROKLYQUSA-N. The full InChI is InChI=1S/C8H15NO6.C3H6O3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-2(4)3(5)6/h4-8,10,12-13H,2,9H2,1H3;2,4H,1H3,(H,5,6)/t4-,5-,6-,7-,8?;/m1./s1.
What are the key properties of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid?
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid has a molecular weight of 311.29 g/mol, XLogP of -3.23, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid is sourced from PubChem (CID 174924869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).