(2R,3S)-3-hydroxy-2-octadecanamido-3-phenylpropanoic acid

• ChemBase ID: 184788
• Molecular Formular: C27H45NO4
• Molecular Mass: 447.6505
• Monoisotopic Mass: 447.33485893
• SMILES: [C@@H](C(=O)O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)O)C(=O)O
• InChI: InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(29)28-25(27(31)32)26(30)23-20-17-16-18-21-23/h16-18,20-21,25-26,30H,2-15,19,22H2,1H3,(H,28,29)(H,31,32)/t25-,26+/m1/s1
• InChIKey: SFRQXDVWVNVHCW-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-hydroxy-2-octadecanamido-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-3-hydroxy-2-octadecanamido-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164240698
• PubChem CID: 16396082

CALCULATED PROPERTIES

• Acid pKa: 3.9163733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.7566047
• LogD (pH = 7.4): 4.141471
• Log P: 7.3465314
• Molar Refractivity: 129.4095 cm^3
• Polarizability: 51.33466 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds