N-ACETYL-3-MERCAPTO-D-VALINE

The D-Valine, N-acetyl-3-mercapto-, with the CAS registry number 15537-71-0, is also known as N-Acetyl-D-penicillamin. Its EINECS number is 239-585-4. This chemical's molecular formula is C₇H₁₃NO₃S and molecular weight is 191.25. What's more, its IUPAC name is 2-acetamido-3-methyl-3-sulfanylbutanoic acid.

Physical properties of D-Valine, N-acetyl-3-mercapto- are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.12; (4)ACD/LogD (pH 7.4): -3.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.91 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 47.48 cm³; (15)Molar Volume: 159.1 cm³; (16)Polarizability: 18.82×10^-24cm³; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.201 g/cm³; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 70.52 kJ/mol; (21)Boiling Point: 392.7 °C at 760 mmHg; (22)Vapour Pressure: 2.92E-07 mmHg at 25°C.

Uses of D-Valine, N-acetyl-3-mercapto-: it can be used to produce a-Acetylamino-b-acetyldithioisovaleric acid at the temperature of 20 °C. It will need reagent Et₃N and solvent CHCl₃ with the reaction time of 2 hours. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC(C(=O)O)C(C)(C)S
(2)InChI: InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
(3)InChIKey: MNNBCKASUFBXCO-UHFFFAOYSA-N