N-(3-{[(3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4-acetamidophenyl)acetamide

• ChemBase ID: 180793
• Molecular Formular: C16H23N3O7
• Molecular Mass: 369.36972
• Monoisotopic Mass: 369.15360009
• SMILES: C1(O[C@@H]([C@@H]([C@H]1O)O)C(O)CO)Nc1c(NC(=O)C)ccc(c1)NC(=O)C
• Canonical SMILES: OCC([C@H]1OC([C@@H]([C@H]1O)O)Nc1cc(ccc1NC(=O)C)NC(=O)C)O
• InChI: InChI=1S/C16H23N3O7/c1-7(21)17-9-3-4-10(18-8(2)22)11(5-9)19-16-14(25)13(24)15(26-16)12(23)6-20/h3-5,12-16,19-20,23-25H,6H2,1-2H3,(H,17,21)(H,18,22)/t12?,13-,14-,15-,16?/m1/s1
• InChIKey: FSQKTXGKIAMOHZ-ZHGALXRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4-acetamidophenyl)acetamide
• IUPAC Traditional name: N-(3-{[(3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164236703
• PubChem CID: 16395050

CALCULATED PROPERTIES

• Acid pKa: 10.966516
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -2.492519
• LogD (pH = 7.4): -2.4926295
• Log P: -2.4925175
• Molar Refractivity: 93.6399 cm^3
• Polarizability: 34.922443 Å^3
• Polar Surface Area: 160.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds