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

• ChemBase ID: 200561
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [C@@H]1(O[C@@H](C(C1)O)CO)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](CC1O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H18N2O4/c1-8(17)14-9-2-4-10(5-3-9)15-13-6-11(18)12(7-16)19-13/h2-5,11-13,15-16,18H,6-7H2,1H3,(H,14,17)/t11?,12-,13+/m1/s1
• InChIKey: BZIMKLGJPHNUER-HDYSRYHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256471
• PubChem CID: 16399660

CALCULATED PROPERTIES

• Acid pKa: 13.885039
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19928673
• LogD (pH = 7.4): -0.19925538
• Log P: -0.19925484
• Molar Refractivity: 71.3037 cm^3
• Polarizability: 26.811262 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds