N-{2-[(6-aminohexyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide

• ChemBase ID: 131935
• Molecular Formular: C14H28N2O5S
• Molecular Mass: 336.44752
• Monoisotopic Mass: 336.17189301
• SMILES: CC(=O)NC1C(C(C(OC1SCCCCCCN)CO)O)O
• Canonical SMILES: NCCCCCCSC1OC(CO)C(C(C1NC(=O)C)O)O
• InChI: InChI=1S/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)21-14(11)22-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)
• InChIKey: GOCQRGQPUDASDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6-aminohexyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• IUPAC Traditional name: N-{2-[(6-aminohexyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• Synonyms: 6-Aminohexyl 2-acetamido-2-deoxy-1-thio-β-D-glucopyranoside; 6-Aminohexyl N-acetyl-β-D-thioglucosaminide

Database IDs

• CAS Number: 51224-17-0
• PubChem SID: 162226212
• PubChem CID: 22114612

CALCULATED PROPERTIES

• Acid pKa: 12.678034
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.3247437
• LogD (pH = 7.4): -3.904861
• Log P: -1.3007587
• Molar Refractivity: 84.6071 cm^3
• Polarizability: 34.22335 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3