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

• ChemBase ID: 195649
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H22ClNO6/c1-3-7-16-10-21(26)30-19-12-20(18(24)11-17(16)19)31-22(27)14(2)25-23(28)29-13-15-8-5-4-6-9-15/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,25,28)/t14-/m0/s1
• InChIKey: BFCCXVNHMMWKKU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251559
• PubChem CID: 1799066

CALCULATED PROPERTIES

• Acid pKa: 12.215267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9904423
• LogD (pH = 7.4): 4.9904366
• Log P: 4.9904423
• Molar Refractivity: 114.5034 cm^3
• Polarizability: 44.606564 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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