N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide

• ChemBase ID: 131414
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: CC(=O)NC(C=O)C(C(C(CO)O)O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)
• InChIKey: MBLBDJOUHNCFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
• IUPAC Traditional name: acetylglucosamine
• Synonyms: 2-Acetamido-2-deoxy-D-allose

Database IDs

• CAS Number: 20880-45-9
• PubChem SID: 162225692
• PubChem CID: 343911

CALCULATED PROPERTIES

• Acid pKa: 11.564821
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.8563962
• LogD (pH = 7.4): -3.8564246
• Log P: -3.8563957
• Molar Refractivity: 48.4469 cm^3
• Polarizability: 19.496147 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3