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CAS No.: | 13726-84-6 |
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Name: | N-tert-Butoxycarbonyl-L-glutamic acid gamma-tert-butyl ester |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C14H25NO6 |
Molecular Weight: | 303.356 |
Synonyms: | Glutamicacid, N-carboxy-, N,5-di-tert-butyl ester, L- (7CI,8CI);(2S)-5-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid;(S)-5-tert-Butoxy-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid;N-Boc-L-glutamic acid g-(tert-butyl)ester;N-Boc-glutaminic acid d-(tert-butyl)ester;N-tert-Butoxycarbonylglutamic acid g-tert-butyl ester;NSC 164048; |
Density: | 1.121 g/cm3 |
Melting Point: | 102-105 °C |
Boiling Point: | 449.8 °C at 760 mmHg |
Flash Point: | 225.8 °C |
Appearance: | White to off-white microcrystalline powder |
PSA: | 101.93000 |
LogP: | 2.47710 |
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The IUPAC name of Boc-Glu(OtBu)-OH is 5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid. With the CAS registry number 13726-84-6, it is also named as N-tert-Butoxycarbonyl-L-glutamic acid γ-tert-butyl ester. The product's categories are Amino Acid Derivatives; Amino Acids; Glutamic Acid [Glu, E]; Boc-Amino Acids and Derivative; Boc-Amino acid Series. It is white powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the ventilate, cool and dry place.
The other characteristics of Boc-Glu(OtBu)-OH can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.06; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Index of Refraction: 1.47; (12)Molar Refractivity: 75.5 cm3; (13)Molar Volume: 270.5 cm3; (14)Polarizability: 29.93×10-24 cm3; (15)Surface Tension: 38.9 dyne/cm; (16)Enthalpy of Vaporization: 77.66 kJ/mol; (17)Vapour Pressure: 2.42E-09 mmHg at 25°C; (18)Tautomer Count: 2; (19)Exact Mass: 303.168188; (20)MonoIsotopic Mass: 303.168188; (21)Topological Polar Surface Area: 102; (22)Heavy Atom Count: 21; (23)Complexity: 391.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N[C@H](C(=O)O)CCC(=O)OC(C)(C)C
2. InChI:InChI=1/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1
3. InChIKey:YGSRAYJBEREVRB-VIFPVBQEBE