1-benzyl 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

• ChemBase ID: 183544
• Molecular Formular: C36H31NO9
• Molecular Mass: 621.63264
• Monoisotopic Mass: 621.19988158
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H31NO9/c1-24-34(45-27-15-9-4-10-16-27)33(39)29-18-17-28(21-31(29)44-24)46-35(40)30(37-36(41)43-23-26-13-7-3-8-14-26)19-20-32(38)42-22-25-11-5-2-6-12-25/h2-18,21,30H,19-20,22-23H2,1H3,(H,37,41)/t30-/m1/s1
• InChIKey: QISPEVSRJYHNSE-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-benzyl 2-methyl-4-oxo-3-phenoxychromen-7-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

Database IDs

• PubChem SID: 164239454
• PubChem CID: 7567190

CALCULATED PROPERTIES

• Acid pKa: 12.796695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.360304
• LogD (pH = 7.4): 6.3603024
• Log P: 6.3603044
• Molar Refractivity: 168.1726 cm^3
• Polarizability: 65.05772 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds