1-benzyl 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (3R)-3-{[(tert-butoxy)carbonyl]amino}butanedioate

• ChemBase ID: 211439
• Molecular Formular: C33H33NO8
• Molecular Mass: 571.61702
• Monoisotopic Mass: 571.22061702
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-21-25-16-15-24(18-28(25)41-30(36)26(21)17-22-11-7-5-8-12-22)40-31(37)27(34-32(38)42-33(2,3)4)19-29(35)39-20-23-13-9-6-10-14-23/h5-16,18,27H,17,19-20H2,1-4H3,(H,34,38)/t27-/m1/s1
• InChIKey: SGFLZFYZRGXOMA-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (3R)-3-{[(tert-butoxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1-benzyl 3-benzyl-4-methyl-2-oxochromen-7-yl (3R)-3-[(tert-butoxycarbonyl)amino]butanedioate

Database IDs

• PubChem SID: 164267349
• PubChem CID: 16403867

CALCULATED PROPERTIES

• Acid pKa: 12.834821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0292253
• LogD (pH = 7.4): 6.029224
• Log P: 6.0292253
• Molar Refractivity: 154.1598 cm^3
• Polarizability: 60.404285 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds