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Boc-L-Glutamic acid 5-benzylester

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Name

Boc-L-Glutamic acid 5-benzylester

EINECS 237-007-5
CAS No. 13574-13-5 Density 1.197 g/cm3
PSA 101.93000 LogP 2.87880
Solubility N/A Melting Point 69-71 °C
Formula C17H23NO6 Boiling Point 522.6 °C at 760 mmHg
Molecular Weight 337.373 Flash Point 269.9 °C
Transport Information N/A Appearance white to off-white powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 13574-13-5 (Boc-L-Glutamic acid 5-benzylester) Hazard Symbols N/A
Synonyms

5-Benzyl N-((1,1-dimethylethoxy)carbonyl)-L-glutamate;L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester;Boc-Glu(OBzl)-OH;Boc-L-glutamic acid 5 benzyl ester;Boc-L-glutamic acid γ-benzyl ester;

Article Data 31

Boc-L-Glutamic acid 5-benzylester Specification

The Boc-L-Glutamic acid 5-benzylester, with the CAS registry number 13574-13-5 and EINECS registry number 237-007-5, has the systematic name of (2S)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid (non-preferred name). It belongs to the following product categories: Amino Acids; Glutamic acid [Glu, E]; Boc-Amino Acids and Derivative; Amino Acids (N-Protected); Biochemistry; Boc-Amino Acids; Boc-Amino acid series. And molecular formula of the chemical is C17H23NO6. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of Boc-L-Glutamic acid 5-benzylester are as followings: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 82.14 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 86.13 cm3; (15)Molar Volume: 281.6 cm3; (16)Polarizability: 34.14×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 269.9 °C; (20)Enthalpy of Vaporization: 83.81 kJ/mol; (21)Boiling Point: 522.6 °C at 760 mmHg; (22)Vapour Pressure: 9.49E-12 mmHg at 25°C.

Synthesis methods of Boc-L-Glutamic acid 5-benzylester: It can be produce by benzoic alcohol and tert-Butoxycarbonyl-L-glutamic acid. It is a kind of esterification reaction, and then it also need purification by Crystallization.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCC(=O)OCc1ccccc1
(2)InChI: InChI=1/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
(3)InChIKey: AJDUMMXHVCMISJ-ZDUSSCGKBU

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