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

• ChemBase ID: 196619
• Molecular Formular: C26H28ClNO6
• Molecular Mass: 485.95662
• Monoisotopic Mass: 485.1605153
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H28ClNO6/c1-5-9-17-13-23(29)32-21-15-22(19(27)14-18(17)21)33-24(30)20(12-16-10-7-6-8-11-16)28-25(31)34-26(2,3)4/h6-8,10-11,13-15,20H,5,9,12H2,1-4H3,(H,28,31)/t20-/m0/s1
• InChIKey: SWWSLPDIXBFLLZ-FQEVSTJZSA-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-phenylpropanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252529
• PubChem CID: 1749265

CALCULATED PROPERTIES

• Acid pKa: 12.365409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9762554
• LogD (pH = 7.4): 5.976251
• Log P: 5.9762554
• Molar Refractivity: 128.3154 cm^3
• Polarizability: 50.112946 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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