H-D-ALA-OBZL P-TOSYLATE

The CAS register number of D-Alanine benzyl ester p-toluenesulfonate salt is 41036-32-2. It also can be called as L-Alanine benzyl ester 4-methylbenzenesulphonate and the IUPAC name about this chemical is benzyl (2R)-2-aminopropanoate; 4-methylbenzenesulfonic acid. The molecular formula about this chemical is C₁₇H₂₁NO₅S and the molecular weight is 351.42. It belongs to the following product categories, such as Amino Acids; Amino Acids and Derivatives; Amino Acids 13C, 2H, 15N; Amino Acid Benzyl Esters; Amino Acids (C-Protected); Biochemistry; Amino ester; Amino Acids & Derivatives; Aromatics; Chiral Reagents; A - H; Amino Acids; Modified Amino Acids and so on. This chemical is a benzoxazine derivatives as modulators of chemokine receptors for treatment of inflammatory and immunoregulatory diseases.

Physical properties about D-Alanine benzyl ester p-toluenesulfonate salt are: (1)ACD/LogP: 1.30; (2)#H bond acceptors: 3; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 29.54 Å²; (6)Flash Point: 119.6 °C; (7)Enthalpy of Vaporization: 49.4 kJ/mol; (8)Boiling Point: 256.5 °C at 760 mmHg; (9)Vapour Pressure: 0.0154 mmHg at 25°C.

Uses of D-Alanine benzyl ester p-toluenesulfonate salt: it can be used to produce N-(tert-butyloxycarbonyl)-b-tert-butyl-L-aspartyl-D-alanine benzyl ester with N-(tert-butyloxycarbonyl)-L-aspartic acid b-tert-butyl ester at temperature of -10 - 20 ℃. This reaction will need reagent N-methylmorpholine, 1-hydroxybenzotriazole, N,N'-dicyclohexylcarbodiimide and solvent CH₂Cl₂. The yield is about 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(cc1)C.O=C(OCc1ccccc1)[C@H](N)C
(2)InChI: InChI=1/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
(3)InChIKey: NWOPHJSSBMABBD-DDWIOCJRBK
(4)Std. InChI: InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
(5)Std. InChIKey: NWOPHJSSBMABBD-DDWIOCJRSA-N