1,3-diethyl 2-({[(benzyloxy)carbonyl]amino}(3-chlorophenyl)methyl)propanedioate

• ChemBase ID: 42874
• Molecular Formular: C22H24ClNO6
• Molecular Mass: 433.88206
• Monoisotopic Mass: 433.12921517
• SMILES: C(C(NC(=O)OCc1ccccc1)c1cc(Cl)ccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(c1cccc(c1)Cl)NC(=O)OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C22H24ClNO6/c1-3-28-20(25)18(21(26)29-4-2)19(16-11-8-12-17(23)13-16)24-22(27)30-14-15-9-6-5-7-10-15/h5-13,18-19H,3-4,14H2,1-2H3,(H,24,27)
• InChIKey: PIGBEJLRNMTWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-({[(benzyloxy)carbonyl]amino}(3-chlorophenyl)methyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-({[(benzyloxy)carbonyl]amino}(3-chlorophenyl)methyl)propanedioate
• Synonyms: diethyl 2-[{[(benzyloxy)carbonyl]amino}(3-chlorophenyl)methyl]malonate; Diethyl 2-[{[(benzyloxy)carbonyl]amino}-(3-chlorophenyl)methyl]malonate

Database IDs

• MDL Number: MFCD10758053
• PubChem SID: 162047637
• PubChem CID: 43811182

CALCULATED PROPERTIES

• Acid pKa: 13.06361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3805156
• LogD (pH = 7.4): 4.380515
• Log P: 4.3805156
• Molar Refractivity: 110.7975 cm^3
• Polarizability: 43.686275 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 61 °C; 58-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%