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

C12H19NO6 — CID 46884631

IUPAC(2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCC(C)C)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10-,12+/m1/s1
InChIKeyQDVFOADQCFRSSP-UISBYWKRSA-N
MW273.29 g/mol
LogP-0.15
Rot. Bonds5

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

(2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 46884631) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID46884631
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name(2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCC(C)C)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10-,12+/m1/s1
InChIKeyQDVFOADQCFRSSP-UISBYWKRSA-N
XLogP-0.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 46884631) is (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@@H](OCC(C)C)OC(C(=O)O)=C[C@H]1O.
What is the InChIKey of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QDVFOADQCFRSSP-UISBYWKRSA-N. The full InChI is InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10-,12+/m1/s1.
What are the key properties of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 46884631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).