The Boc-L-beta-homoisoleucine, with the CAS registry number 218608-82-3, has the systematic name of (3R,4S)-3-(tert-butoxycarbonylamino)-4-methyl-hexanoic acid. It belongs to the following product categories: β-Homo Amino Acids; Beta amino acids; Unusual Amino Acids; Amino Acid Derivatives. And the molecular formula of the chemical is C₁₂H₂₃NO₄.

The characteristics of Boc-L-beta-homoisoleucine are as followings: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.63 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 64.461 cm³; (15)Molar Volume: 234.342 cm³; (16)Polarizability: 25.554×10^-24cm³; (17)Surface Tension: 35.975 dyne/cm; (18)Density: 1.047 g/cm³; (19)Flash Point: 180.152 °C; (20)Enthalpy of Vaporization: 68.263 kJ/mol; (21)Boiling Point: 374.269 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCC(C)C(CC(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
(3)InChIKey: CMRZYYUYDQRCEO-DTWKUNHWBW