(2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 198075
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28)/t21-/m0/s1
• InChIKey: PBKLZGWBZVBQNV-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164253985
• PubChem CID: 1752382

CALCULATED PROPERTIES

• Acid pKa: 3.349733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5012116
• LogD (pH = 7.4): 0.22168238
• Log P: 3.6367712
• Molar Refractivity: 109.783 cm^3
• Polarizability: 42.367355 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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