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

• ChemBase ID: 182267
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H23NO6/c1-14(24-22(27)30-23(2,3)4)21(26)28-16-10-11-17-18(15-8-6-5-7-9-15)13-20(25)29-19(17)12-16/h5-14H,1-4H3,(H,24,27)/t14-/m0/s1
• InChIKey: RJVRQQSWOMTQSN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238177
• PubChem CID: 1803519

CALCULATED PROPERTIES

• Acid pKa: 12.764169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.960551
• LogD (pH = 7.4): 3.9605494
• Log P: 3.960551
• Molar Refractivity: 118.9603 cm^3
• Polarizability: 42.679165 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds