L-Valine,3-methyl-N-[(phenylmethoxy)carbonyl]- (62965-10-0)

The Cbz-L-tert-Leucine, with its CAS registry number 62965-10-0, has the IUPAC name of (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid. And its product categories are including Amino Acid Derivatives; Leucine [Leu, L]; Amino Acids & Deriv.; Chiral Chemicals.

The characteristics of Cbz-L-tert-Leucine are as follows: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11; (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: 75.63; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 70.458 cm³; (15)Molar Volume: 228.64 cm³; (16)Polarizability: 27.932×10^-24 cm³; (17)Surface Tension: 44.203 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 217.708 °C; (20)Enthalpy of Vaporization: 73.024 kJ/mol; (21)Boiling Point: 436.368 °C at 760 mmHg; (22)Exact Mass: 265.131408; (23)MonoIsotopic Mass: 265.131408; (24)Topological Polar Surface Area: 75.6; (25)Heavy Atom Count: 19; (26)Complexity: 316.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1
(2)Isomeric SMILES: CC(C)(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
(3)InChI: InChI=1S/C14H19NO4/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
(4)InChIKey: NSVNKQLSGGKNKB-LLVKDONJSA-N