(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C11H17NO8 — CID 46884633

IUPAC(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCC(O)CO)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C11H17NO8/c1-5(14)12-9-7(16)2-8(10(17)18)20-11(9)19-4-6(15)3-13/h2,6-7,9,11,13,15-16H,3-4H2,1H3,(H,12,14)(H,17,18)/t6?,7-,9-,11+/m1/s1
InChIKeyHEEZEJCEFZJVGN-CTJBUTRISA-N
MW291.26 g/mol
LogP-2.45
Rot. Bonds6

About (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 46884633) has the molecular formula C11H17NO8 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID46884633
Molecular FormulaC11H17NO8
Molecular Weight291.26 g/mol
Exact Mass291.10
IUPAC Name(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCC(O)CO)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C11H17NO8/c1-5(14)12-9-7(16)2-8(10(17)18)20-11(9)19-4-6(15)3-13/h2,6-7,9,11,13,15-16H,3-4H2,1H3,(H,12,14)(H,17,18)/t6?,7-,9-,11+/m1/s1
InChIKeyHEEZEJCEFZJVGN-CTJBUTRISA-N
XLogP-2.45
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 46884633) is (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@@H](OCC(O)CO)OC(C(=O)O)=C[C@H]1O.
What is the InChIKey of (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is HEEZEJCEFZJVGN-CTJBUTRISA-N. The full InChI is InChI=1S/C11H17NO8/c1-5(14)12-9-7(16)2-8(10(17)18)20-11(9)19-4-6(15)3-13/h2,6-7,9,11,13,15-16H,3-4H2,1H3,(H,12,14)(H,17,18)/t6?,7-,9-,11+/m1/s1.
What are the key properties of (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of -2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-acetamido-2-(2,3-dihydroxypropoxy)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 46884633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).