L-Phenylalanine, L-a-aspartyl-

Details:

1.Introduction of Aspartyl-phenylalanine

The Aspartyl-phenylalanine, with the CAS registry number 13433-09-5, is also known as N-L-alpha-Aspartyl-3-phenyl-L-alanine. Its EINECS number is 236-557-3. This chemical's molecular formula is C13H16N2O5 and molecular weight is 280.28. What's more, its systematic name is L-α-Aspartyl-L-phenylalanine. When using it, you must avoid contact with skin and eyes.

2.Physical properties of Aspartyl-phenylalanine

(1)ACD/LogP: -1.147; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.60; (4)ACD/LogD (pH 7.4): -4.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 129.72 ?2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 69.173 cm3; (15)Molar Volume: 204.402 cm3; (16)Polarizability: 27.422 10-24cm3; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 317.683 °C; (20)Enthalpy of Vaporization: 94.146 kJ/mol; (21)Boiling Point: 601.677 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

3.Structure of Aspartyl-phenylalanine

(1)SMILES: O=C(O)C[C@H](N)C(=O)N[C@H](C(=O)O)Cc1ccccc1
(2)Std. InChI: InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-
5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
(3)Std. InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N

4.Preparation of Aspartyl-phenylalanine

Aspartyl-phenylalanine can be prepared by aspartam trifluoroacetate. This reaction will need reagent 4-methylmorpholine. The yield is about 86%.