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

• ChemBase ID: 182578
• Molecular Formular: C37H31NO11
• Molecular Mass: 665.64214
• Monoisotopic Mass: 665.18971082
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H31NO11/c1-44-35(41)26-12-14-27(15-13-26)48-32-23-45-31-20-28(16-17-29(31)34(32)40)49-36(42)30(38-37(43)47-22-25-10-6-3-7-11-25)18-19-33(39)46-21-24-8-4-2-5-9-24/h2-17,20,23,30H,18-19,21-22H2,1H3,(H,38,43)/t30-/m1/s1
• InChIKey: XFXGXXFRKQEOOH-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238488
• PubChem CID: 16395478

CALCULATED PROPERTIES

• Acid pKa: 12.753452
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.1617084
• LogD (pH = 7.4): 6.1617064
• Log P: 6.1617084
• Molar Refractivity: 174.3788 cm^3
• Polarizability: 67.678604 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds