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

• ChemBase ID: 196679
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26ClNO6/c1-5-16-12-22(28)31-20-14-21(18(26)13-17(16)20)32-23(29)19(11-15-9-7-6-8-10-15)27-24(30)33-25(2,3)4/h6-10,12-14,19H,5,11H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: GONMAMZCNOTHHN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252589
• PubChem CID: 1749388

CALCULATED PROPERTIES

• Acid pKa: 12.365473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.531687
• LogD (pH = 7.4): 5.5316825
• Log P: 5.531687
• Molar Refractivity: 123.7144 cm^3
• Polarizability: 48.277874 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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