ethyl (2R,3S)-2-dodecanamido-3-hydroxy-3-phenylpropanoate

• ChemBase ID: 182731
• Molecular Formular: C23H37NO4
• Molecular Mass: 391.54418
• Monoisotopic Mass: 391.27225867
• SMILES: [C@@H](C(=O)OCC)(NC(=O)CCCCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)O)C(=O)OCC
• InChI: InChI=1S/C23H37NO4/c1-3-5-6-7-8-9-10-11-15-18-20(25)24-21(23(27)28-4-2)22(26)19-16-13-12-14-17-19/h12-14,16-17,21-22,26H,3-11,15,18H2,1-2H3,(H,24,25)/t21-,22+/m1/s1
• InChIKey: IACUXSHHRCNDBX-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-2-dodecanamido-3-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: ethyl (2R,3S)-2-dodecanamido-3-hydroxy-3-phenylpropanoate

Database IDs

• PubChem SID: 164238641
• PubChem CID: 16395523

CALCULATED PROPERTIES

• Acid pKa: 12.264461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.181821
• LogD (pH = 7.4): 5.181816
• Log P: 5.1818213
• Molar Refractivity: 111.3212 cm^3
• Polarizability: 44.22133 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds