1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 211736
• Molecular Formular: C25H21NO7
• Molecular Mass: 447.43674
• Monoisotopic Mass: 447.13180202
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(=O)CCNC(=O)OCc1ccccc1)c(ccc3)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C25H21NO7/c1-15-6-5-9-18-23(29)22-19(27)12-17(13-20(22)33-24(15)18)32-21(28)10-11-26-25(30)31-14-16-7-3-2-4-8-16/h2-9,12-13,27H,10-11,14H2,1H3,(H,26,30)
• InChIKey: HJDXBCXCJQUHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 1-hydroxy-5-methyl-9-oxoxanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164267646
• PubChem CID: 6217282

CALCULATED PROPERTIES

• Acid pKa: 9.093178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.902141
• LogD (pH = 7.4): 4.8936095
• Log P: 4.9022512
• Molar Refractivity: 118.7099 cm^3
• Polarizability: 45.827824 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds