(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

C12H18F2N2O6 — CID 70909793

IUPAC(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(CN(C)C(C)=O)O[C@@](F)(C(=O)O)C(F)C1O
InChIInChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9?,10?,12+/m0/s1
InChIKeyLJYDEAMKNKLZPZ-LCYWBYLCSA-N
MW324.28 g/mol
LogP-1.18
Rot. Bonds4

About (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid

(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (PubChem CID 70909793) has the molecular formula C12H18F2N2O6 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
PubChem CID70909793
Molecular FormulaC12H18F2N2O6
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(CN(C)C(C)=O)O[C@@](F)(C(=O)O)C(F)C1O
InChIInChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9?,10?,12+/m0/s1
InChIKeyLJYDEAMKNKLZPZ-LCYWBYLCSA-N
XLogP-1.18
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid (CID 70909793) is (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1C(CN(C)C(C)=O)O[C@@](F)(C(=O)O)C(F)C1O.
What is the InChIKey of (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is LJYDEAMKNKLZPZ-LCYWBYLCSA-N. The full InChI is InChI=1S/C12H18F2N2O6/c1-5(17)15-8-7(4-16(3)6(2)18)22-12(14,11(20)21)10(13)9(8)19/h7-10,19H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,8-,9?,10?,12+/m0/s1.
What are the key properties of (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid?
(2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 324.28 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-acetamido-6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 70909793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).