3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 196175
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OC(C)(C)C)CCC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33NO6/c1-7-11-21(29-27(32)35-28(4,5)6)26(31)34-23-15-17(2)14-22-24(23)18(3)20(25(30)33-22)16-19-12-9-8-10-13-19/h8-10,12-15,21H,7,11,16H2,1-6H3,(H,29,32)
• InChIKey: KSNGYTVEVKQKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164252085
• PubChem CID: 3830371

CALCULATED PROPERTIES

• Acid pKa: 13.0885725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.281183
• LogD (pH = 7.4): 6.281182
• Log P: 6.281183
• Molar Refractivity: 132.9089 cm^3
• Polarizability: 51.804382 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds