Benzenebutanoic acid,2,4-dichloro-b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bS)- (270063-49-5)

The IUPAC name of Fmoc-(S)-3-Amino-4-(2,4-dichloro-phenyl)-butyric acid is (3S)-3-amino-4-(2,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid. With the CAS registry number 270063-49-5, it is also named as Benzenebutanoic acid,2,4-dichloro-b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bS)-. The product's categories are 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. In addition, its molecular formula is C₂₅H₂₁Cl₂NO₄ and its molecular weight is 470.34.

The other characteristics of Fmoc-(S)-3-Amino-4-(2,4-dichloro-phenyl)-butyric acid can be summarized as: (1)ACD/LogP: 6.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.48; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 4094.55; (6)ACD/BCF (pH 7.4): 69.84; (7)ACD/KOC (pH 5.5): 5558.4; (8)ACD/KOC (pH 7.4): 94.81; (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: 1.633; (14)Molar Refractivity: 122.82 cm³; (15)Molar Volume: 343.8 cm³; (16)Polarizability: 48.69×10^-24cm³; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.367 g/cm³; (19)Flash Point: 360.4 °C; (20)Enthalpy of Vaporization: 103.75 kJ/mol; (21)Boiling Point: 672.3 °C at 760 mmHg; (22)Vapour Pressure: 5.41E-19 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(c(Cl)c1)C[C@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI:InChI=1/C25H21Cl2NO4/c26-16-10-9-15(23(27)12-16)11-17(13-24(29)30)28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-14H2,(H,28,31)(H,29,30)/t17-/m0/s1
(3)InChIKey:UAGBOWBNDBDJMF-KRWDZBQOBQ
(4)Std. InChI:InChI=1S/C25H21Cl2NO4/c26-16-10-9-15(23(27)12-16)11-17(13-24(29)30)28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-14H2,(H,28,31)(H,29,30)/t17-/m0/s1
(5)Std. InChIKey:UAGBOWBNDBDJMF-KRWDZBQOSA-N