Boc-Aib-OH

The BOC-alpha-Methylalanine, with the CAS registry number 30992-29-1, is also known as 2-[(tert-Butoxycarbonyl)amino]-2-methylpropionic acid. It belongs to the product category of Amino Acids. Its EINECS number is 250-421-0. This chemical's molecular formula is C₉H₁₇NO₄ and molecular weight is 203.24. What's more, its systematic name is 2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine. When using it, you must avoid contact with skin and eyes. This chemical should be sealed and stored at the temperature of 0 - 6 °C. Moreover, it should be protected from oxides. It is used as pharmaceutical intermediate.

Physical properties of BOC-alpha-Methylalanine are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -1.98; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.24; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.63 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 50.61 cm³; (15)Molar Volume: 184.117 cm³; (16)Polarizability: 20.064×10^-24cm³; (17)Surface Tension: 37.26 dyne/cm; (18)Density: 1.104 g/cm³; (19)Flash Point: 151.943 °C; (20)Enthalpy of Vaporization: 62.653 kJ/mol; (21)Boiling Point: 327.625 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of BOC-alpha-Methylalanine: this chemical can be prepared by Boc-Aib-OBzl. This reaction will need reagent H₂. This reaction will also need catalyst Pd/C. The yield is about 95%.

Uses of BOC-alpha-Methylalanine: it can be used to produce 2-tert-butoxycarbonylamino-2-methyl-propionic acid 1-carbamoyl-ethyl ester by heating. It will need reagent Ag₂O and solvent acetonitrile with the reaction time of 30 min. The yield is about 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(C(=O)O)(C)C
(2)Std. InChI: InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
(3)Std. InChIKey: MFNXWZGIFWJHMI-UHFFFAOYSA-N