N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 187172
• Molecular Formular: C19H24N2O8
• Molecular Mass: 408.40246
• Monoisotopic Mass: 408.15326574
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CCCN1C(=O)c2c(C1=O)cccc2)O)O
• InChI: InChI=1S/C19H24N2O8/c1-28-19-14(16(25)15(24)12(9-22)29-19)20-13(23)7-4-8-21-17(26)10-5-2-3-6-11(10)18(21)27/h2-3,5-6,12,14-16,19,22,24-25H,4,7-9H2,1H3,(H,20,23)/t12-,14-,15-,16-,19+/m1/s1
• InChIKey: ACOYBYPZMVGJLN-OREGDWJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164243082
• PubChem CID: 7077829

CALCULATED PROPERTIES

• Acid pKa: 11.986427
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.4333465
• LogD (pH = 7.4): -1.4333559
• Log P: -1.4333458
• Molar Refractivity: 98.8827 cm^3
• Polarizability: 38.34433 Å^3
• Polar Surface Area: 145.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds