5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C12H21NO8 — CID 20683795

IUPAC5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)
InChIKeyGCWYCOCWRATLJM-UHFFFAOYSA-N
MW307.30 g/mol
LogP-2.80
Rot. Bonds5

About 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 20683795) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID20683795
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Name5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)
InChIKeyGCWYCOCWRATLJM-UHFFFAOYSA-N
XLogP-2.80
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 20683795) is 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is GCWYCOCWRATLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8/c1-5(15)13-8-6(16)3-12(2,11(19)20)21-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20).
What are the key properties of 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of -2.80, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-hydroxy-2-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 20683795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).