methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate

• ChemBase ID: 270227
• Molecular Formular: C15H22NO7P
• Molecular Mass: 359.311441
• Monoisotopic Mass: 359.11338868
• SMILES: C(P(=O)(OCC)OCC)(NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: CCOP(=O)(C(C(=O)OC)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C15H22NO7P/c1-4-22-24(19,23-5-2)13(14(17)20-3)16-15(18)21-11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,18)
• InChIKey: KREPFQCNXAYHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate
• Synonyms: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(diethoxyphosphoryl)acetate

Database IDs

• MDL Number: MFCD09878835
• PubChem SID: 164326137
• PubChem CID: 11068333

CALCULATED PROPERTIES

• Acid pKa: 12.837336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0744576
• LogD (pH = 7.4): 2.0744562
• Log P: 2.0744576
• Molar Refractivity: 85.4008 cm^3
• Polarizability: 34.38553 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%