4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196217
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-5-17-14-22(27)31-21-15-18(11-12-19(17)21)30-23(28)20(13-16-9-7-6-8-10-16)26-24(29)32-25(2,3)4/h6-12,14-15,20H,5,13H2,1-4H3,(H,26,29)/t20-/m0/s1
• InChIKey: SMACQGULLRNYPA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252127
• PubChem CID: 1800336

CALCULATED PROPERTIES

• Acid pKa: 12.958701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.927642
• LogD (pH = 7.4): 4.927641
• Log P: 4.927642
• Molar Refractivity: 118.9096 cm^3
• Polarizability: 46.36234 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds