methyl (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)propanoate

• ChemBase ID: 191498
• Molecular Formular: C23H21NO8
• Molecular Mass: 439.41474
• Monoisotopic Mass: 439.12671664
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)OC)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H21NO8/c1-13(23(27)28-2)24-21(25)12-31-15-4-5-16-19(10-15)32-11-17(22(16)26)14-3-6-18-20(9-14)30-8-7-29-18/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,24,25)/t13-/m0/s1
• InChIKey: ITSMOGNJPJUOIP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247408
• PubChem CID: 1556884

CALCULATED PROPERTIES

• Acid pKa: 11.383489
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7803875
• LogD (pH = 7.4): 1.7803481
• Log P: 1.780388
• Molar Refractivity: 111.3119 cm^3
• Polarizability: 43.36697 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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