4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197690
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc(c2)C
• InChI: InChI=1S/C23H23NO6/c1-4-17-12-20(25)29-18-10-14(2)11-19(21(17)18)30-22(26)15(3)24-23(27)28-13-16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,24,27)/t15-/m0/s1
• InChIKey: FHKCKXZAKHWEIH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253600
• PubChem CID: 5571613

CALCULATED PROPERTIES

• Acid pKa: 13.028059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4552503
• LogD (pH = 7.4): 4.45525
• Log P: 4.4552507
• Molar Refractivity: 110.1388 cm^3
• Polarizability: 42.610657 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