methyl (2R)-3-(4-hydroxyphenyl)-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}propanoate

• ChemBase ID: 184263
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](C(=O)OC)Cc1ccc(cc1)O)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C27H23NO8/c1-33-27(32)22(13-17-7-9-18(29)10-8-17)28-25(30)16-34-20-11-12-21-23(14-20)35-15-24(26(21)31)36-19-5-3-2-4-6-19/h2-12,14-15,22,29H,13,16H2,1H3,(H,28,30)/t22-/m1/s1
• InChIKey: CHUWLRDOGLGHOR-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(4-hydroxyphenyl)-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}propanoate
• IUPAC Traditional name: methyl (2R)-3-(4-hydroxyphenyl)-2-{2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}propanoate

Database IDs

• PubChem SID: 164240173
• PubChem CID: 1779067

CALCULATED PROPERTIES

• Acid pKa: 9.497542
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.5089135
• LogD (pH = 7.4): 3.5055268
• Log P: 3.508957
• Molar Refractivity: 128.7296 cm^3
• Polarizability: 49.81586 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds