N-CARBOBENZOXY-DL-ASPARTIC ACID

The Asparticacid, N-[(phenylmethoxy)carbonyl]-, with the CAS registry number 4515-21-3, is also known as 2-[[Benzyloxycarbonyl]amino]succinic acid and N-(Benzyloxycarbonyl)-DL-aspartic acid. It belongs to the product categories of Amino Acids; Amino Acids (N-Protected); Biochemistry; Cbz-Amino Acids. This chemical's molecular formula is C₁₂H₁₃NO₆ and molecular weight is 267.2347. What's more, its IUPAC name is 2-(Phenylmethoxycarbonylamino)butanedioic acid.

Physical properties about the Asparticacid, N-[(phenylmethoxy)carbonyl]- are: (1) ACD/LogP: 1.72; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.3; (4) ACD/LogD (pH 7.4): -3.01; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 7; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 82.14 Å²; (13) Index of Refraction: 1.574; (14) Molar Refractivity: 62.79 cm³; (15) Molar Volume: 190.2 cm³; (16) Polarizability: 24.89×10^-24 cm³; (17) Surface Tension: 63.3 dyne/cm; (18) Density: 1.404 g/cm³; (19) Flash Point: 239.7 °C; (20) Enthalpy of Vaporization: 77.52 kJ/mol; (21) Boiling Point: 472.8 °C at 760 mmHg; (22) Vapour Pressure: 9.58E-10 mmHg at 25 °C.

Preparation of Asparticacid, N-[(phenylmethoxy)carbonyl]- : this chemical can be prepared by Carbonochloridic acid benzyl ester and Aspartic acid. This reaction needs reagents NaOH, diisopropylethylamine (DIEA), aq. NaHCO₃ and solvent H₂O. The yield is 63 %. And the reaction equation is as followed:

Uses of Asparticacid, N-[(phenylmethoxy)carbonyl]- : It is used to produce other chemicals. For example, it is used to produce 1-Methyl 3-phenyl-N-{N-[(phenylmethoxy)carbonyl]-L-a-aspartyl}-L-alaninate. The reaction occurs with reagents papain, McIlvaine buffer, triethylamine and solvent ethyl acetate at temperature of 37 °C. The reaction time is 72 hours. The yield is 52 %. And the reaction equation is as followed:

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(C(=O)O)NC(=O)OCc1ccccc1
(2) InChI: InChI=1/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)
(3) InChIKey: XYXYXSKSTZAEJW-UHFFFAOYAB