N-[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

• ChemBase ID: 287395
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: CC(=O)N[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C=O
• Canonical SMILES: O=C[C@H]([C@@H]([C@H]([C@H](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)/t5-,6+,7+,8+/m1/s1
• InChIKey: MBLBDJOUHNCFQT-KVPKETBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• Synonyms: N-Acetyl-D-glucosamine

Database IDs

• CAS Number: 134451-94-8
• MDL Number: MFCD00136044
• PubChem SID: 180672926
• PubChem CID: 71464349

CALCULATED PROPERTIES

• Acid pKa: 12.087925
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.856396
• LogD (pH = 7.4): -3.8564038
• 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

Product Information

• Purity: 95+%