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Boc-L-glutamic acid 5-tert-butyl ester

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Name

Boc-L-glutamic acid 5-tert-butyl ester

EINECS N/A
CAS No. 13726-84-6 Density 1.121 g/cm3
PSA 101.93000 LogP 2.47710
Solubility N/A Melting Point 102-105 °C
Formula C14H25NO6 Boiling Point 449.8 °C at 760 mmHg
Molecular Weight 303.356 Flash Point 225.8 °C
Transport Information N/A Appearance White to off-white microcrystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13726-84-6 (N-tert-Butoxycarbonyl-L-glutamic acid gamma-tert-butyl ester) Hazard Symbols N/A
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;

Article Data 1

Boc-L-glutamic acid 5-tert-butyl ester Specification

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

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