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CAS No.: | 172695-33-9 |
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Name: | Fmoc-L-beta-homovaline |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C21H23NO4 |
Molecular Weight: | 353.418 |
Synonyms: | Pentanoicacid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (R)-;(R)-3-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-4-methylpentanoicacid;Fmoc-β-HoVal-OH; |
Density: | 1.208 g/cm3 |
Melting Point: | 153-154 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3)) |
Boiling Point: | 563.926 °C at 760 mmHg |
Flash Point: | 294.852 °C |
Solubility: | Slightly soluble in water. |
PSA: | 75.63000 |
LogP: | 4.41530 |
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The Fmoc-L-beta-homovaline with the CAS number 172695-33-9 is also called Pentanoicacid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (R)-. The IUPAC name is (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid. Its molecular formula is C21H23NO4. This chemical belongs to the following product categories: (1)β-Homo Amino Acids; (2)Beta amino acids. It should be stored at 2-8°C.
The properties of the Fmoc-L-beta-homovaline are: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 103.35; (6)ACD/BCF (pH 7.4): 1.7; (7)ACD/KOC (pH 5.5): 426.4; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 97.77 cm3; (15)Molar Volume: 292.6 cm3; (16)Polarizability: 38.75×10-24cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Enthalpy of Vaporization: 89.16 kJ/mol; (19)Vapour Pressure: 1.49×10-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)C(C)C
(2)InChI: InChI=1/C21H23NO4/c1-13(2)19(11-20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1
(3)InChIKey: KFDMTAMWOIQTOB-LJQANCHMBN