6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 184315
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-16(2)23(27-26(30)31-15-17-8-4-3-5-9-17)25(29)32-18-12-13-20-19-10-6-7-11-21(19)24(28)33-22(20)14-18/h3-14,16,23H,15H2,1-2H3,(H,27,30)/t23-/m1/s1
• InChIKey: DPZOYXHCYAHWRO-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164240225
• PubChem CID: 1779128

CALCULATED PROPERTIES

• Acid pKa: 12.8935795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.227329
• LogD (pH = 7.4): 5.227328
• Log P: 5.227329
• Molar Refractivity: 120.6007 cm^3
• Polarizability: 48.229546 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds