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

C11H22N2O9 — CID 175147018

IUPAC[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.NC(CO)C(=O)O
InChIInChI=1S/C8H15NO6.C3H7NO3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;4-2(1-5)3(6)7/h4-8,10,12-13H,2,9H2,1H3;2,5H,1,4H2,(H,6,7)/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyVVTQXKAABYZPLP-FROKLYQUSA-N
MW326.30 g/mol
LogP-4.29
Rot. Bonds4

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

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid (PubChem CID 175147018) has the molecular formula C11H22N2O9 and a molecular weight of 326.30 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
PubChem CID175147018
Molecular FormulaC11H22N2O9
Molecular Weight326.30 g/mol
Exact Mass326.13
IUPAC Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.NC(CO)C(=O)O
InChIInChI=1S/C8H15NO6.C3H7NO3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;4-2(1-5)3(6)7/h4-8,10,12-13H,2,9H2,1H3;2,5H,1,4H2,(H,6,7)/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyVVTQXKAABYZPLP-FROKLYQUSA-N
XLogP-4.29
TPSA205.79 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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-hydroxypropanoic acid
CID 174924869
[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
CID 174190783
[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
CID 174982099
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxypropanoate
CID 175537882
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
(2R,3S,4S,5S,6R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 54346230
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 13135344

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-amino-3-hydroxypropanoic acid?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid (CID 175147018) is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid is CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.NC(CO)C(=O)O.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid?
The InChIKey is VVTQXKAABYZPLP-FROKLYQUSA-N. The full InChI is InChI=1S/C8H15NO6.C3H7NO3/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;4-2(1-5)3(6)7/h4-8,10,12-13H,2,9H2,1H3;2,5H,1,4H2,(H,6,7)/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-amino-3-hydroxypropanoic acid?
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid has a molecular weight of 326.30 g/mol, XLogP of -4.29, 4 rotatable bonds, 7 hydrogen bond donors, and 10 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-amino-3-hydroxypropanoic acid is sourced from PubChem (CID 175147018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).