N-[(2R,3S,4R,5R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride

• ChemBase ID: 79533
• Molecular Formular: C14H21ClN2O6
• Molecular Mass: 348.77934
• Monoisotopic Mass: 348.10881408
• SMILES: Cl.CC(=O)N[C@H]1[C@@H](O)[C@@H](O)C(CO)O[C@@H]1Oc1ccc(N)cc1
• Canonical SMILES: OCC1O[C@H](Oc2ccc(cc2)N)[C@H]([C@H]([C@H]1O)O)NC(=O)C.Cl
• InChI: InChI=1S/C14H20N2O6.ClH/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-4-2-8(15)3-5-9;/h2-5,10-14,17,19-20H,6,15H2,1H3,(H,16,18);1H/t10?,11-,12-,13+,14-;/m0./s1
• InChIKey: BQRLCGHUXCBVAO-GMXYEGPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3S,4R,5R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride
• IUPAC Traditional name: N-[(2R,3S,4R,5R)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride
• Synonyms: 4-Aminophenyl-2-acetamido-2-deoxy-alpha-D-galactopyranoside hydrochloride

Database IDs

• CAS Number: 210049-16-4
• MDL Number: MFCD00210747
• PubChem SID: 162044296
• PubChem CID: 71299278

CALCULATED PROPERTIES

• Acid pKa: 12.266892
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.7827965
• LogD (pH = 7.4): -1.7162726
• Log P: -1.7153487
• Molar Refractivity: 75.985 cm^3
• Polarizability: 30.045935 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true