1-benzyl 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

• ChemBase ID: 180758
• Molecular Formular: C35H29NO9
• Molecular Mass: 607.60606
• Monoisotopic Mass: 607.18423151
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC[C@@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H29NO9/c37-28-18-26(19-31-33(28)29(38)20-30(45-31)25-14-8-3-9-15-25)44-34(40)27(36-35(41)43-22-24-12-6-2-7-13-24)16-17-32(39)42-21-23-10-4-1-5-11-23/h1-15,18-20,27,37H,16-17,21-22H2,(H,36,41)/t27-/m0/s1
• InChIKey: KFDDCKRXKGLNDA-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-benzyl 5-hydroxy-4-oxo-2-phenylchromen-7-yl (4S)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

Database IDs

• PubChem SID: 164236668
• PubChem CID: 16395045

CALCULATED PROPERTIES

• Acid pKa: 8.119015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.2445083
• LogD (pH = 7.4): 6.1703215
• Log P: 6.2455425
• Molar Refractivity: 163.7902 cm^3
• Polarizability: 63.218895 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds