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

• ChemBase ID: 198006
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-5-9-18-15-23(28)32-22-16-19(12-13-20(18)22)31-24(29)21(14-17-10-7-6-8-11-17)27-25(30)33-26(2,3)4/h6-8,10-13,15-16,21H,5,9,14H2,1-4H3,(H,27,30)/t21-/m0/s1
• InChIKey: CVJMONMRXFFRPD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253916
• PubChem CID: 1752187

CALCULATED PROPERTIES

• Acid pKa: 12.9586315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3722105
• LogD (pH = 7.4): 5.3722095
• Log P: 5.3722105
• Molar Refractivity: 123.5106 cm^3
• Polarizability: 48.200706 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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