(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 198011
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-16-12-21(26)30-22-14(2)19(10-9-17(16)22)29-13-20(25)24-18(23(27)28)11-15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1
• InChIKey: UZKUNSSWUYPKMT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164253921
• PubChem CID: 1752201

CALCULATED PROPERTIES

• Acid pKa: 3.513861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5025188
• LogD (pH = 7.4): 0.109663114
• Log P: 3.4808636
• Molar Refractivity: 109.937 cm^3
• Polarizability: 42.3711 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