2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 196898
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCC)cc2)c1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-5-9-20(26-24(29)32-25(2,3)4)23(28)30-17-12-13-18-19(16-10-7-6-8-11-16)15-22(27)31-21(18)14-17/h6-8,10-15,20H,5,9H2,1-4H3,(H,26,29)
• InChIKey: TYVQHTFSJGZSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164252808
• PubChem CID: 5192625

CALCULATED PROPERTIES

• Acid pKa: 12.8666525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.927642
• LogD (pH = 7.4): 4.927641
• Log P: 4.927642
• Molar Refractivity: 128.0853 cm^3
• Polarizability: 46.35395 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds