(2R,3S)-3-hydroxy-3-phenyl-2-tetradecanamidopropanoic acid

• ChemBase ID: 184480
• Molecular Formular: C23H37NO4
• Molecular Mass: 391.54418
• Monoisotopic Mass: 391.27225867
• SMILES: [C@@H](C(=O)O)(NC(=O)CCCCCCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)O)C(=O)O
• InChI: InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(25)24-21(23(27)28)22(26)19-16-13-12-14-17-19/h12-14,16-17,21-22,26H,2-11,15,18H2,1H3,(H,24,25)(H,27,28)/t21-,22+/m1/s1
• InChIKey: ZXMNHEQMEIEJGC-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-hydroxy-3-phenyl-2-tetradecanamidopropanoic acid
• IUPAC Traditional name: (2R,3S)-3-hydroxy-3-phenyl-2-tetradecanamidopropanoic acid

Database IDs

• PubChem SID: 164240390
• PubChem CID: 16395987

CALCULATED PROPERTIES

• Acid pKa: 3.9163733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9783301
• LogD (pH = 7.4): 2.3631964
• Log P: 5.568257
• Molar Refractivity: 111.0055 cm^3
• Polarizability: 43.967133 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds