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

• ChemBase ID: 196481
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)c1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-14-12-18-20(15(2)16(3)22(27)30-18)19(13-14)31-23(28)21(17-10-8-7-9-11-17)26-24(29)32-25(4,5)6/h7-13,21H,1-6H3,(H,26,29)
• InChIKey: BZZOSFQOBCYGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252391
• PubChem CID: 5184965

CALCULATED PROPERTIES

• Acid pKa: 12.928208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.103384
• LogD (pH = 7.4): 5.103383
• Log P: 5.103384
• Molar Refractivity: 118.9519 cm^3
• Polarizability: 46.28481 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds