5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 184801
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-15(2)11-18(27-25(31)34-26(3,4)5)24(30)32-17-12-19(28)23-20(29)14-21(33-22(23)13-17)16-9-7-6-8-10-16/h6-10,12-15,18,28H,11H2,1-5H3,(H,27,31)/t18-/m1/s1
• InChIKey: CRZLKQUEJZRJJG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164240711
• PubChem CID: 5541178

CALCULATED PROPERTIES

• Acid pKa: 8.119017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.3108883
• LogD (pH = 7.4): 5.236702
• Log P: 5.3119226
• Molar Refractivity: 126.4847 cm^3
• Polarizability: 48.802864 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds