3-TERT-BUTOXYCARBONYLAMINO-3-(3-CHLORO-PHENYL)-PROPIONIC ACID

The 3-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propanoic acid, with the CAS registry number 284493-67-0, is also known as DL-N-Boc-β-(3-Chlorophenyl)-alanine. This chemical's molecular formula is C₁₄H₁₈ClNO₄ and formula weight is 299.75. What's more, its IUPAC name is 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. It should be sealed and stored in a cool and dry place. It will not decompose according to the specifications and storage.

Physical properties of 3-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propanoic acid are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 7.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 58.88; (8)ACD/KOC (pH 7.4): 1.04; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 75.39 cm³; (15)Molar Volume: 240.9 cm³; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.243 g/cm³; (18)Flash Point: 223.3 °C; (19)Enthalpy of Vaporization: 74.15 kJ/mol; (20)Boiling Point: 445.6 °C at 760 mmHg; (21)Vapour Pressure: 1.01E-08 mmHg at 25°C.

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 gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=CC=C1)Cl
(2)InChI: InChI=1S/C14H18ClNO4/c1-14(2, 3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(3)InChIKey: UDUKZORPLJUWTF-UHFFFAOYSA-N