methyl (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoate

• ChemBase ID: 184375
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C)cc2)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18(27(31)29-24(28(32)33-2)15-19-9-5-3-6-10-19)34-21-13-14-22-23(20-11-7-4-8-12-20)17-26(30)35-25(22)16-21/h3-14,16-18,24H,15H2,1-2H3,(H,29,31)/t18?,24-/m1/s1
• InChIKey: ZIOIZKBNJBSFQR-VCUSLETLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240285
• PubChem CID: 16395955

CALCULATED PROPERTIES

• Acid pKa: 11.614013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3713355
• LogD (pH = 7.4): 4.3713126
• Log P: 4.371336
• Molar Refractivity: 138.8285 cm^3
• Polarizability: 50.418724 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds