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

• ChemBase ID: 183648
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c1(c(cc(OCC(=O)N[C@H](C(=O)O)C(CC)C)cc1)O)C(=O)COc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)COc1ccc(c(c1)O)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C22H25NO7/c1-3-14(2)21(22(27)28)23-20(26)13-30-16-9-10-17(18(24)11-16)19(25)12-29-15-7-5-4-6-8-15/h4-11,14,21,24H,3,12-13H2,1-2H3,(H,23,26)(H,27,28)/t14?,21-/m0/s1
• InChIKey: NBPAZRIZCCYYMY-YNNZGITBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239558
• PubChem CID: 16395762

CALCULATED PROPERTIES

• Acid pKa: 3.3375325
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3628923
• LogD (pH = 7.4): 0.09089971
• Log P: 3.5100884
• Molar Refractivity: 107.8456 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