4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197796
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H21NO6/c1-3-16-11-20(24)29-19-12-17(9-10-18(16)19)28-21(25)14(2)23-22(26)27-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)/t14-/m0/s1
• InChIKey: GTRMBSWMXVGUJH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253706
• PubChem CID: 1751911

CALCULATED PROPERTIES

• Acid pKa: 12.827009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9418292
• LogD (pH = 7.4): 3.9418278
• Log P: 3.9418292
• Molar Refractivity: 105.0976 cm^3
• Polarizability: 40.847546 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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