4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 185010
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C26H21NO7/c1-17(27-26(30)32-15-18-8-4-2-5-9-18)25(29)34-20-12-13-21-22(14-20)31-16-23(24(21)28)33-19-10-6-3-7-11-19/h2-14,16-17H,15H2,1H3,(H,27,30)/t17-/m1/s1
• InChIKey: ZCYANLZKCUDPMJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164240920
• PubChem CID: 1286978

CALCULATED PROPERTIES

• Acid pKa: 12.635422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.641015
• LogD (pH = 7.4): 4.6410127
• Log P: 4.641015
• Molar Refractivity: 122.1814 cm^3
• Polarizability: 47.34126 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds