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

• ChemBase ID: 197975
• Molecular Formular: C29H26ClNO6
• Molecular Mass: 519.97284
• Monoisotopic Mass: 519.14486524
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc3)c(cc2c(c1)c1ccccc1)Cl
• InChI: InChI=1S/C29H26ClNO6/c1-29(2,3)37-28(34)31-23(14-18-10-6-4-7-11-18)27(33)36-25-17-24-21(15-22(25)30)20(16-26(32)35-24)19-12-8-5-9-13-19/h4-13,15-17,23H,14H2,1-3H3,(H,31,34)/t23-/m0/s1
• InChIKey: MWALOWKOTYTFAU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253885
• PubChem CID: 1752110

CALCULATED PROPERTIES

• Acid pKa: 12.305253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.220922
• LogD (pH = 7.4): 6.220917
• Log P: 6.220922
• Molar Refractivity: 148.3841 cm^3
• Polarizability: 54.155323 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