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

• ChemBase ID: 191423
• Molecular Formular: C29H26FNO6
• Molecular Mass: 503.5182432
• Monoisotopic Mass: 503.17441578
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C29H26FNO6/c1-29(2,3)37-28(34)31-24(15-18-7-5-4-6-8-18)27(33)36-21-13-14-22-25(16-21)35-17-23(26(22)32)19-9-11-20(30)12-10-19/h4-14,16-17,24H,15H2,1-3H3,(H,31,34)/t24-/m1/s1
• InChIKey: DWXTVEDAUFNAOG-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247333
• PubChem CID: 16397659

CALCULATED PROPERTIES

• Acid pKa: 12.84334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8805895
• LogD (pH = 7.4): 5.880588
• Log P: 5.8805895
• Molar Refractivity: 134.4346 cm^3
• Polarizability: 51.918278 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds