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

• ChemBase ID: 131913
• Molecular Formular: C8H17NO6
• Molecular Mass: 223.22368
• Monoisotopic Mass: 223.10558727
• SMILES: CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O
• Canonical SMILES: OC[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)NC(=O)C
• InChI: InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
• InChIKey: DWAICOVNOFPYLS-OSMVPFSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]acetamide
• IUPAC Traditional name: N-acetylgalactosaminitol
• Synonyms: 2-Acetamido-2-deoxy-D-galactitol; N-Acetyl-D-galactosaminitol

Database IDs

• CAS Number: 10486-91-6
• MDL Number: MFCD00133566
• PubChem SID: 24890927; 162226190
• PubChem CID: 165880

CALCULATED PROPERTIES

• Acid pKa: 12.665567
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -4.0180545
• LogD (pH = 7.4): -4.0180564
• Log P: -4.018054
• Molar Refractivity: 49.5049 cm^3
• Polarizability: 20.02467 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter