N-(4-acetamido-3-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino}phenyl)acetamide

• ChemBase ID: 182057
• Molecular Formular: C15H21N3O6
• Molecular Mass: 339.34374
• Monoisotopic Mass: 339.14303541
• SMILES: [C@@H]1(C(Nc2c(NC(=O)C)ccc(c2)NC(=O)C)OC[C@@H]([C@@H]1O)O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1NC1OC[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)/t12-,13-,14+,15?/m0/s1
• InChIKey: JHGSDWYZJGOXMG-RDGKXADDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237967
• PubChem CID: 16395347

CALCULATED PROPERTIES

• Acid pKa: 10.983031
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.8621839
• LogD (pH = 7.4): -1.8622905
• Log P: -1.8621825
• Molar Refractivity: 87.6774 cm^3
• Polarizability: 32.418472 Å^3
• Polar Surface Area: 140.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds