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

• ChemBase ID: 192066
• Molecular Formular: C14H19BrN2O5
• Molecular Mass: 375.21506
• Monoisotopic Mass: 374.04773372
• SMILES: [C@@H]1(C(O[C@@H]([C@H]([C@@H]1O)O)CO)Nc1ccc(Br)cc1)NC(=O)C
• Canonical SMILES: OC[C@H]1OC(Nc2ccc(cc2)Br)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C14H19BrN2O5/c1-7(19)16-11-13(21)12(20)10(6-18)22-14(11)17-9-4-2-8(15)3-5-9/h2-5,10-14,17-18,20-21H,6H2,1H3,(H,16,19)/t10-,11-,12-,13-,14?/m1/s1
• InChIKey: QLAVQSCDQWDGKR-GNMOMJPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R,5S,6R)-2-[(4-bromophenyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4R,5S,6R)-2-[(4-bromophenyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164247976
• PubChem CID: 16397782

CALCULATED PROPERTIES

• Acid pKa: 11.948973
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.48723245
• LogD (pH = 7.4): -0.48723188
• Log P: -0.48722076
• Molar Refractivity: 82.638 cm^3
• Polarizability: 32.258667 Å^3
• Polar Surface Area: 111.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds