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

• ChemBase ID: 184836
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C(C)C
• InChI: InChI=1S/C26H29NO7/c1-15(2)21(27-25(30)34-26(4,5)6)24(29)33-18-12-13-19-20(14-18)31-16(3)23(22(19)28)32-17-10-8-7-9-11-17/h7-15,21H,1-6H3,(H,27,30)/t21-/m1/s1
• InChIKey: KGXKEWWXBYNMJB-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240746
• PubChem CID: 1788061

CALCULATED PROPERTIES

• Acid pKa: 12.799929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0600696
• LogD (pH = 7.4): 5.0600677
• Log P: 5.0600696
• Molar Refractivity: 126.1891 cm^3
• Polarizability: 48.80399 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds