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

• ChemBase ID: 197192
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H20ClNO6/c1-3-15-9-20(25)29-18-11-19(17(23)10-16(15)18)30-21(26)13(2)24-22(27)28-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,27)/t13-/m0/s1
• InChIKey: RJFDXCUONBRXBN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253102
• PubChem CID: 5571492

CALCULATED PROPERTIES

• Acid pKa: 12.215336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5458736
• LogD (pH = 7.4): 4.545868
• Log P: 4.5458736
• Molar Refractivity: 109.9024 cm^3
• Polarizability: 42.77416 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