dibenzyl {3-[N-(benzyloxy)acetamido]propyl}phosphonate

• ChemBase ID: 178911
• Molecular Formular: C26H30NO5P
• Molecular Mass: 467.493861
• Monoisotopic Mass: 467.1861597
• SMILES: N(CCCP(=O)(OCc1ccccc1)OCc1ccccc1)(OCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N(OCc1ccccc1)CCCP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H30NO5P/c1-23(28)27(30-20-24-12-5-2-6-13-24)18-11-19-33(29,31-21-25-14-7-3-8-15-25)32-22-26-16-9-4-10-17-26/h2-10,12-17H,11,18-22H2,1H3
• InChIKey: XRFOPUVTELUIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl {3-[N-(benzyloxy)acetamido]propyl}phosphonate
• IUPAC Traditional name: dibenzyl 3-[N-(benzyloxy)acetamido]propylphosphonate
• Synonyms: Tri-O-benzyl P-[3-(acetylhydroxyamino)propyl]phosphonic Acid; Tri-O-benzyl [3-(Acetylhydroxyamino)propyl]phosphonic Acid; Tri-O-benzyl Antibiotic FR 900098; Tri-O-benzyl FR 900098

Database IDs

• CAS Number: 1003599-68-5
• PubChem SID: 164234821
• PubChem CID: 71752687

CALCULATED PROPERTIES

• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6648564
• LogD (pH = 7.4): 4.6648564
• Log P: 4.6648564
• Molar Refractivity: 128.6101 cm^3
• Polarizability: 50.79882 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - T768400

Protected Antibiotic FR 900098.