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

• ChemBase ID: 196672
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H22ClNO6/c1-6-11-7-16(22)25-14-9-15(13(20)8-12(11)14)26-17(23)10(2)21-18(24)27-19(3,4)5/h7-10H,6H2,1-5H3,(H,21,24)/t10-/m0/s1
• InChIKey: KDCNMAPQODSKGT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252582
• PubChem CID: 5571365

CALCULATED PROPERTIES

• Acid pKa: 12.201687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8753603
• LogD (pH = 7.4): 3.8753543
• Log P: 3.8753603
• Molar Refractivity: 99.0954 cm^3
• Polarizability: 38.74884 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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