5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 182143
• 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)C(CC)C)c1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-6-15(2)23(27-25(31)34-26(3,4)5)24(30)32-17-12-18(28)22-19(29)14-20(33-21(22)13-17)16-10-8-7-9-11-16/h7-15,23,28H,6H2,1-5H3,(H,27,31)/t15?,23-/m1/s1
• InChIKey: DGPDLHVHLXWXGT-RYDFDWSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164238053
• PubChem CID: 16395369

CALCULATED PROPERTIES

• Acid pKa: 8.118983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.388842
• LogD (pH = 7.4): 5.3146505
• Log P: 5.3898764
• Molar Refractivity: 126.4077 cm^3
• Polarizability: 48.80286 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