(2R)-3-(4-hydroxyphenyl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 184556
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)O)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)N[C@@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H23NO7/c1-16(26(31)28-23(27(32)33)13-17-7-9-19(29)10-8-17)34-20-11-12-21-22(18-5-3-2-4-6-18)15-25(30)35-24(21)14-20/h2-12,14-16,23,29H,13H2,1H3,(H,28,31)(H,32,33)/t16?,23-/m1/s1
• InChIKey: YOXYNZQFGQFACE-IJBYHRAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-hydroxyphenyl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(4-hydroxyphenyl)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164240466
• PubChem CID: 16396009

CALCULATED PROPERTIES

• Acid pKa: 3.2749174
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7152028
• LogD (pH = 7.4): 0.48720047
• Log P: 3.9218764
• Molar Refractivity: 136.0403 cm^3
• Polarizability: 48.94907 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds