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

• ChemBase ID: 181107
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-18(2)25(29-28(32)34-16-19-9-5-3-6-10-19)27(31)36-21-13-14-22-23(15-21)33-17-24(26(22)30)35-20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,29,32)/t25-/m1/s1
• InChIKey: WWQOSNYHYBUXEN-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237017
• PubChem CID: 1287019

CALCULATED PROPERTIES

• Acid pKa: 12.724133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.52851
• LogD (pH = 7.4): 5.528508
• Log P: 5.52851
• Molar Refractivity: 131.177 cm^3
• Polarizability: 51.015503 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds