methyl (2R,3R)-2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate

• ChemBase ID: 184854
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: [C@](C(=O)OC)(NC(=O)C)([C@@H](c1ccccc1)O)C
• Canonical SMILES: COC(=O)[C@@]([C@@H](c1ccccc1)O)(NC(=O)C)C
• InChI: InChI=1S/C13H17NO4/c1-9(15)14-13(2,12(17)18-3)11(16)10-7-5-4-6-8-10/h4-8,11,16H,1-3H3,(H,14,15)/t11-,13-/m1/s1
• InChIKey: QOXXXKPWPQPWLH-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3R)-2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R,3R)-2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate

Database IDs

• PubChem SID: 164240764
• PubChem CID: 928793

CALCULATED PROPERTIES

• Acid pKa: 11.95536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5561253
• LogD (pH = 7.4): 0.5561147
• Log P: 0.55612546
• Molar Refractivity: 65.25 cm^3
• Polarizability: 25.836718 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds