(2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 197913
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H29NO6/c1-3-4-5-9-12-21-17(2)20-14-13-19(15-22(20)33-26(21)31)32-16-23(28)27-24(25(29)30)18-10-7-6-8-11-18/h6-8,10-11,13-15,24H,3-5,9,12,16H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: SOMODUIHNYEFNG-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164253823
• PubChem CID: 1801907

CALCULATED PROPERTIES

• Acid pKa: 3.2321868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6056027
• LogD (pH = 7.4): 1.4129921
• Log P: 4.8526063
• Molar Refractivity: 122.9019 cm^3
• Polarizability: 47.95156 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds