(2S)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 181504
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c1(c(cc(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc1)O)C(=O)COc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(c(c1)O)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C22H25NO7/c1-14(2)10-18(22(27)28)23-21(26)13-30-16-8-9-17(19(24)11-16)20(25)12-29-15-6-4-3-5-7-15/h3-9,11,14,18,24H,10,12-13H2,1-2H3,(H,23,26)(H,27,28)/t18-/m0/s1
• InChIKey: ZEIDVTZSXGCZQR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164237414
• PubChem CID: 1761620

CALCULATED PROPERTIES

• Acid pKa: 3.3412309
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2884598
• LogD (pH = 7.4): 0.013787084
• Log P: 3.4321349
• Molar Refractivity: 107.9226 cm^3
• Polarizability: 42.12826 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds