4-oxo-3-(quinolin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 184807
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C26H24N2O6/c1-15(27-25(31)34-26(2,3)4)24(30)33-17-10-11-18-22(13-17)32-14-19(23(18)29)21-12-9-16-7-5-6-8-20(16)28-21/h5-15H,1-4H3,(H,27,31)/t15-/m1/s1
• InChIKey: CKGCIUDIUQVHTR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(quinolin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-oxo-3-(quinolin-2-yl)chromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164240717
• PubChem CID: 45490436

CALCULATED PROPERTIES

• Acid pKa: 12.651184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.624813
• LogD (pH = 7.4): 4.6250606
• Log P: 4.6250663
• Molar Refractivity: 123.1485 cm^3
• Polarizability: 49.262733 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds