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

• ChemBase ID: 182575
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c1(c(=O)c2c(oc1C)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)oc(c(c2=O)Oc1ccccc1)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H31NO7/c1-16(2)14-21(28-26(31)35-27(4,5)6)25(30)34-19-12-13-20-22(15-19)32-17(3)24(23(20)29)33-18-10-8-7-9-11-18/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)/t21-/m1/s1
• InChIKey: MBSZFZZHJWRWPS-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}-4-methylpentanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164238485
• PubChem CID: 1753789

CALCULATED PROPERTIES

• Acid pKa: 12.874111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.4266844
• LogD (pH = 7.4): 5.426683
• Log P: 5.4266844
• Molar Refractivity: 130.8671 cm^3
• Polarizability: 50.640484 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