(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 220724
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H21NO7/c28-20-12-18(13-23-25(20)21(29)14-22(34-23)17-9-5-2-6-10-17)33-15-24(30)27-19(26(31)32)11-16-7-3-1-4-8-16/h1-10,12-14,19,28H,11,15H2,(H,27,30)(H,31,32)/t19-/m0/s1
• InChIKey: CDSMKJNHHYGWRI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164276634
• PubChem CID: 42506753

CALCULATED PROPERTIES

• Acid pKa: 3.1029155
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3856274
• LogD (pH = 7.4): 0.2633722
• Log P: 3.7539392
• Molar Refractivity: 123.4163 cm^3
• Polarizability: 47.10043 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds