The CAS registry number of Isoleucine,N-acetyl-3-mercapto is 6940-61-0. This chemical's molecular formula is C₈H₁₅NO₃S and molecular weight is 205.2746. What's more, both its IUPAC name and systematic name are the same which is called 2-(Acetylamino)-3-methyl-3-sulfanylpentanoic acid.

Physical properties about Isoleucine,N-acetyl-3-mercapto are: (1)ACD/LogP: 1.08; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 71.91 Å²; (11)Index of Refraction: 1.505; (12)Molar Refractivity: 52.12 cm³; (13)Molar Volume: 175.6 cm³; (14)Polarizability: 20.66×10^-24cm³; (15)Surface Tension: 42.9 dyne/cm; (16)Density: 1.168 g/cm³; (17)Flash Point: 195.9 °C; (18)Enthalpy of Vaporization: 71.45 kJ/mol; (19)Boiling Point: 400.2 °C at 760 mmHg; (20)Vapour Pressure: 1.59E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NC(C(=O)O)C(S)(C)CC)C
(2) InChI: InChI=1/C8H15NO3S/c1-4-8(3,13)6(7(11)12)9-5(2)10/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12)
(3) InChIKey: CQDYZFQNPRLEAK-UHFFFAOYAM