The H-2-Abu-Phe-OH, with the CAS registry number 60577-37-9, has the systematic name of 2-(2-aminobutanoylamino)-3-phenyl-propanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H18N2O3.
The characteristics of H-2-Abu-Phe-OH are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 92.42 Å2; (10)Index of Refraction: 1.558; (11)Molar Refractivity: 67.608 cm3; (12)Molar Volume: 209.777 cm3; (13)Polarizability: 26.802×10-24cm3; (14)Surface Tension: 51.298 dyne/cm; (15)Density: 1.193 g/cm3; (16)Flash Point: 252.119 °C; (17)Enthalpy of Vaporization: 80.08 kJ/mol; (18)Boiling Point: 493.267 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCC(C(=O)NC(Cc1ccccc1)C(=O)O)N
(2)InChI: InChI=1/C13H18N2O3/c1-2-10(14)12(16)15-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8,14H2,1H3,(H,15,16)(H,17,18)
(3)InChIKey: JTULGEQUTVYWDK-UHFFFAOYAN
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