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

• ChemBase ID: 196716
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc(c2)C
• InChI: InChI=1S/C21H27NO6/c1-7-8-14-11-17(23)26-15-9-12(2)10-16(18(14)15)27-19(24)13(3)22-20(25)28-21(4,5)6/h9-11,13H,7-8H2,1-6H3,(H,22,25)/t13-/m0/s1
• InChIKey: VCPSDWNCLUYMGU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252626
• PubChem CID: 1749447

CALCULATED PROPERTIES

• Acid pKa: 13.12337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2293057
• LogD (pH = 7.4): 4.229305
• Log P: 4.2293057
• Molar Refractivity: 103.9328 cm^3
• Polarizability: 40.40305 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