D-Phenylalanine,4-benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- (117666-97-4)

The IUPAC name of Fmoc-4-benzoyl-D-phenylalanine is (2R)-3-(4-benzoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino) propanoic acid. With the CAS registry number 117666-97-4, it is also named as Fmoc-D-Bpa-OH. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Amino Acid Derivatives; A-Amino. In addition, its molecular formula is C₃₁H₂₅NO₅ and its molecular weight is 491.53. Besides, this chemical should be stored at 2-8 °C.

The other characteristics of Fmoc-4-benzoyl-D-phenylalanine can be summarized as: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 241.33; (6)ACD/BCF (pH 7.4): 10.2; (7)ACD/KOC (pH 5.5): 411.38; (8)ACD/KOC (pH 7.4): 17.38; (9)H bond acceptors: 6; (10)H bond donors: 2; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 92.7 Å²; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 138.19 cm³; (15)Molar Volume: 381.5 cm³; (16)Polarizability: 54.78×10^-24cm³; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.288 g/cm³; (19)Flash Point: 394.7 °C; (20)Enthalpy of Vaporization: 111.71 kJ/mol; (21)Boiling Point: 729 °C at 760 mmHg; (22)Vapour Pressure: 2.61E-22 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)OCC5c3ccccc3c4ccccc45
(2)InChI:InChI=1/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m1/s1
(3)InChIKey:SYOBJKCXNRQOGA-MUUNZHRXBO
(4)Std. InChI:InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m1/s1
(5)Std. InChIKey:SYOBJKCXNRQOGA-MUUNZHRXSA-N