Benzenebutanoic acid,4-bromo-b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bS)- (270062-86-7)

The Fmoc-(S)-3-Amino-4-(4-bromophenyl)butyric acid, with the CAS registry number 270062-86-7, is also known as (S)-N-(9-Fluorenylmethyloxycarbonyl)-3-amino-4-(4-bromophenyl)butyric acid. It belongs to the product categories of 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C₂₅H₂₂BrNO₄ and formula weight is 480.35. What's more, its systematic name is called (3S)-4-(4-Bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 6.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 3.33; (5)ACD/BCF (pH 5.5): 2181.48; (6)ACD/BCF (pH 7.4): 36.4; (7)ACD/KOC (pH 5.5): 3669.04; (8)ACD/KOC (pH 7.4): 61.22; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 120.72 cm³; (15)Molar Volume: 336.1 cm³; (16)Surface Tension: 57.2 dyne/cm; (17)Density: 1.429 g/cm³; (18)Flash Point: 360.8 °C; (19)Enthalpy of Vaporization: 103.84 kJ/mol; (20)Boiling Point: 673 °C at 760 mmHg; (21)Vapour Pressure: 4.96E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)C[C@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI: InChI=1/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
(3)InChIKey: SZPFLELHTJMABC-SFHVURJKBC