5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 182700
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C26H21NO7/c1-16(27-26(31)32-15-17-8-4-2-5-9-17)25(30)33-19-12-20(28)24-21(29)14-22(34-23(24)13-19)18-10-6-3-7-11-18/h2-14,16,28H,15H2,1H3,(H,27,31)/t16-/m0/s1
• InChIKey: KWJUWAVBHLHGCV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164238610
• PubChem CID: 5449793

CALCULATED PROPERTIES

• Acid pKa: 8.119046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7272916
• LogD (pH = 7.4): 4.65311
• Log P: 4.728326
• Molar Refractivity: 123.6181 cm^3
• Polarizability: 47.33987 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds