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

• ChemBase ID: 185171
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)cc2)Oc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-16(2)13-20(27-25(30)34-26(3,4)5)24(29)33-18-11-12-19-21(14-18)31-15-22(23(19)28)32-17-9-7-6-8-10-17/h6-12,14-16,20H,13H2,1-5H3,(H,27,30)/t20-/m1/s1
• InChIKey: BCRQKRWBAUJAEA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241081
• PubChem CID: 1794765

CALCULATED PROPERTIES

• Acid pKa: 12.8167515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2246118
• LogD (pH = 7.4): 5.2246103
• Log P: 5.2246118
• Molar Refractivity: 125.048 cm^3
• Polarizability: 48.804245 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