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

• ChemBase ID: 184125
• Molecular Formular: C21H23NO7
• Molecular Mass: 401.40982
• Monoisotopic Mass: 401.14745208
• SMILES: c1(c(cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc1)O)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc(c(c1)O)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H23NO7/c1-13(2)20(21(26)27)22-19(25)12-29-15-8-9-16(17(23)10-15)18(24)11-28-14-6-4-3-5-7-14/h3-10,13,20,23H,11-12H2,1-2H3,(H,22,25)(H,26,27)/t20-/m0/s1
• InChIKey: ZTWQMPFVZYJIRQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240035
• PubChem CID: 1778890

CALCULATED PROPERTIES

• Acid pKa: 3.2467139
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.83220553
• LogD (pH = 7.4): -0.37264618
• Log P: 3.0655198
• Molar Refractivity: 103.2446 cm^3
• Polarizability: 40.296497 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds