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CAS No.: | 193954-28-8 |
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Name: | Fmoc-L-beta-homophenylalanine |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C25H23NO4 |
Molecular Weight: | 401.462 |
Synonyms: | Benzenebutanoicacid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(S)-;(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-phenylbutyric acid;(S)-3-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-4-phenylbutanoic acid;(S)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-phenylbutyric acid; |
Density: | 1.255 g/cm3 |
Melting Point: | 110-112 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3)) |
Boiling Point: | 633.217 °C at 760 mmHg |
Flash Point: | 336.758 °C |
Solubility: | Slightly soluble in water. |
PSA: | 75.63000 |
LogP: | 5.00200 |
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The IUPAC name of Fmoc-L-beta-homophenylalanine is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid. With the CAS registry number 193954-28-8, it is also named as Benzenebutanoicacid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(S)-. The product's categories are β-Homo Amino Acids; Beta Amino Acids. In addition, its molecular formula is C25H23NO4 and its molecular weight is 401.45. This chemical is gray powder which should be stored in closed container in a cool, dry warehouse at 2-8 °C.
The other characteristics of Fmoc-L-beta-homophenylalanine can be summarized as: (1)ACD/LogP: 5.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 591.33; (6)ACD/BCF (pH 7.4): 9.8; (7)ACD/KOC (pH 5.5): 1459.89; (8)ACD/KOC (pH 7.4): 24.19; (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: 1.624; (14)Molar Refractivity: 113.03 cm3; (15)Molar Volume: 319.9 cm3; (16)Polarizability: 44.81×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.254 g/cm3; (19)Flash Point: 336.8 °C; (20)Enthalpy of Vaporization: 98.39 kJ/mol; (21)Boiling Point: 633.2 °C at 760 mmHg; (22)Vapour Pressure: 6.64E-17 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)Cc4ccccc4
(2)InChI: InChI=1/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1
(3)InChIKey: DQNUGHJJKNFCND-SFHVURJKBU
(4)Std. InChI: InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1
(5)Std. InChIKey: DQNUGHJJKNFCND-SFHVURJKSA-N