(2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 181489
• Molecular Formular: C28H23NO9
• Molecular Mass: 517.48352
• Monoisotopic Mass: 517.13728132
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23NO9/c30-21-12-18(37-15-25(31)29-20(28(33)34)10-16-4-2-1-3-5-16)13-24-26(21)27(32)19(14-38-24)17-6-7-22-23(11-17)36-9-8-35-22/h1-7,11-14,20,30H,8-10,15H2,(H,29,31)(H,33,34)/t20-/m0/s1
• InChIKey: UGSACCBMCOUBIJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164237399
• PubChem CID: 6351606

CALCULATED PROPERTIES

• Acid pKa: 3.1022887
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.2683321
• LogD (pH = 7.4): 0.14438368
• Log P: 3.637255
• Molar Refractivity: 133.1427 cm^3
• Polarizability: 51.464073 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds