1-benzyl 6-oxo-6H-benzo[c]chromen-3-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

• ChemBase ID: 183194
• Molecular Formular: C33H27NO8
• Molecular Mass: 565.56938
• Monoisotopic Mass: 565.17366683
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)CCC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO8/c35-30(39-20-22-9-3-1-4-10-22)18-17-28(34-33(38)40-21-23-11-5-2-6-12-23)32(37)41-24-15-16-26-25-13-7-8-14-27(25)31(36)42-29(26)19-24/h1-16,19,28H,17-18,20-21H2,(H,34,38)/t28-/m1/s1
• InChIKey: GDQUPPLAMIXMDC-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 6-oxo-6H-benzo[c]chromen-3-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1-benzyl 6-oxobenzo[c]chromen-3-yl (4R)-4-{[(benzyloxy)carbonyl]amino}pentanedioate

Database IDs

• PubChem SID: 164239104
• PubChem CID: 16395635

CALCULATED PROPERTIES

• Acid pKa: 12.884877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.85705
• LogD (pH = 7.4): 5.857049
• Log P: 5.85705
• Molar Refractivity: 151.7772 cm^3
• Polarizability: 60.429493 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