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

• ChemBase ID: 182583
• Molecular Formular: C27H30FNO6
• Molecular Mass: 483.5286032
• Monoisotopic Mass: 483.20571591
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(CC)C)cc2)c1ccc(cc1)F
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H30FNO6/c1-7-15(2)23(29-26(32)35-27(4,5)6)25(31)34-19-12-13-20-21(14-19)33-16(3)22(24(20)30)17-8-10-18(28)11-9-17/h8-15,23H,7H2,1-6H3,(H,29,32)/t15?,23-/m1/s1
• InChIKey: WKATXGXTDGZQAS-RYDFDWSBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238493
• PubChem CID: 16395480

CALCULATED PROPERTIES

• Acid pKa: 12.91455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7583995
• LogD (pH = 7.4): 5.7583985
• Log P: 5.7583995
• Molar Refractivity: 129.2313 cm^3
• Polarizability: 49.707146 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds