1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

N-acyl-alpha amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP -2.6 ALOGPS
logS -0.28 ALOGPS
Water Solubility 1.38e+02 g/l ALOGPS
logP -4 ChemAxon
IUPAC Name (2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide ChemAxon
Traditional IUPAC Name (2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide ChemAxon
Molecular Weight 264.2325 ChemAxon
Monoisotopic Weight 264.095750876 ChemAxon
SMILES CC(=O)N[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O ChemAxon
Molecular Formula C9H16N2O7 ChemAxon
InChI InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9-/m0/s1 ChemAxon
InChIKey InChIKey=BUPVODXECQDZQR-MNDKRXPHSA-N ChemAxon
Polar Surface Area (PSA) 162.34 ChemAxon
Refractivity 55.19 ChemAxon
Polarizability 23.74 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 10.98 ChemAxon
pKa (strongest basic) -2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glycogen phosphorylase, muscle form : in Human