(2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195003
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H23NO6/c1-13-14(2)23(28)30-21-15(3)19(10-9-17(13)21)29-12-20(25)24-18(22(26)27)11-16-7-5-4-6-8-16/h4-10,18H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: FZFXLDOJMPEGQQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164250913
• PubChem CID: 1798592

CALCULATED PROPERTIES

• Acid pKa: 3.5129337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4526088
• LogD (pH = 7.4): 0.060362045
• Log P: 3.4318454
• Molar Refractivity: 109.6931 cm^3
• Polarizability: 42.370983 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds