N-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)acetamide

• ChemBase ID: 181912
• Molecular Formular: C13H18N2O5
• Molecular Mass: 282.29242
• Monoisotopic Mass: 282.12157169
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O1)CO)O)O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H18N2O5/c1-7(17)14-8-2-4-9(5-3-8)15-13-12(19)11(18)10(6-16)20-13/h2-5,10-13,15-16,18-19H,6H2,1H3,(H,14,17)/t10-,11-,12+,13+/m1/s1
• InChIKey: MHOOELFTBBLWLZ-NDBYEHHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164237822
• PubChem CID: 7069101

CALCULATED PROPERTIES

• Acid pKa: 12.238715
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0998971
• LogD (pH = 7.4): -1.0998958
• Log P: -1.0998929
• Molar Refractivity: 72.8144 cm^3
• Polarizability: 27.479654 Å^3
• Polar Surface Area: 111.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds