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

• ChemBase ID: 184584
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-29(2,3)37-28(33)30-23(16-19-10-6-4-7-11-19)27(32)36-21-14-15-22-24(17-21)34-18-25(26(22)31)35-20-12-8-5-9-13-20/h4-15,17-18,23H,16H2,1-3H3,(H,30,33)/t23-/m1/s1
• InChIKey: KBIVACQYDSPCJV-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240494
• PubChem CID: 1566058

CALCULATED PROPERTIES

• Acid pKa: 12.788758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6268277
• LogD (pH = 7.4): 5.6268263
• Log P: 5.6268277
• Molar Refractivity: 135.9934 cm^3
• Polarizability: 52.85722 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds