Benzeneacetic acid,2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- (40851-66-9)

The 2-(Boc-aminomethyl)phenylacetic acid with the CAS number 40851-66-9 is also called Benzeneacetic acid,2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-. The systematic name is (2-{[(tert-butoxycarbonyl)amino]methyl}phenyl)acetic acid. Its molecular formula is C₁₄H₁₉NO₄. This chemical belongs to the following product categories: (1)Beta-Amino Acids; (2)Peptide Synthesis; (3)Unnatural Amino Acid Derivatives.

The properties of the chemical are: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.85; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.24; (8)ACD/KOC (pH 7.4): 1; (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: 1.533; (14)Molar Refractivity: 70.78 cm³; (15)Molar Volume: 228 cm³; (16)Polarizability: 28.06×10^-24cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Enthalpy of Vaporization: 72.89 kJ/mol; (19)Vapour Pressure: 2.4×10^-8 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is irritating to skin. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCc1ccccc1CC(=O)O
(2)InChI: InChI=1/C14H19NO4/c1-14(2,3)19-13(18)15-9-11-7-5-4-6-10(11)8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
(3)InChIKey: CGPQRFCFBISLKF-UHFFFAOYAQ