6-chloro-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197703
• Molecular Formular: C22H28ClNO6
• Molecular Mass: 437.91382
• Monoisotopic Mass: 437.1605153
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H28ClNO6/c1-7-8-13-9-18(25)28-16-11-17(15(23)10-14(13)16)29-20(26)19(12(2)3)24-21(27)30-22(4,5)6/h9-12,19H,7-8H2,1-6H3,(H,24,27)/t19-/m0/s1
• InChIKey: KXAHWHORCNIIEW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164253613
• PubChem CID: 1751717

CALCULATED PROPERTIES

• Acid pKa: 12.301807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.207424
• LogD (pH = 7.4): 5.2074194
• Log P: 5.207424
• Molar Refractivity: 112.692 cm^3
• Polarizability: 44.238533 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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