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

• ChemBase ID: 182671
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C25H27NO7/c1-14(2)22(26-24(30)33-25(3,4)5)23(29)31-16-11-17(27)21-18(28)13-19(32-20(21)12-16)15-9-7-6-8-10-15/h6-14,22,27H,1-5H3,(H,26,30)
• InChIKey: IMACRZBPWUHLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238581
• PubChem CID: 6053720

CALCULATED PROPERTIES

• Acid pKa: 8.118983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9442735
• LogD (pH = 7.4): 4.870082
• Log P: 4.9453077
• Molar Refractivity: 121.8067 cm^3
• Polarizability: 46.96707 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: Derivatives & analogs of Natural Compounds