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85535-45-1

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Basic Information
CAS No.: 85535-45-1
Name: Glutamine,N2-[(1,1-dimethylethoxy)carbonyl]-
Molecular Structure:
Molecular Structure of 85535-45-1 (Glutamine,N2-[(1,1-dimethylethoxy)carbonyl]-)
Formula: C10H18N2O5
Molecular Weight: 246.263
Synonyms: DL-Glutamine,N2-[(1,1-dimethylethoxy)carbonyl]-;(S)-5-Amino-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid;2-Boc-amino-4-carbamoylbutanoic acid;
Density: 1.22 g/cm3
Boiling Point: 509.1 °C at 760 mmHg
Flash Point: 261.7 °C
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Specification

The systematic name of Glutamine,N2-[(1,1-dimethylethoxy)carbonyl]- is N2-(tert-butoxycarbonyl)glutamine. With the CAS registry number 85535-45-1, it is also named as (S)-5-Amino-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid. In addition, its molecular formula is C10H18N2O5 and its molecular weight is 246.261.

The other characteristics of Glutamine,N2-[(1,1-dimethylethoxy)carbonyl]- can be summarized as: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.02; (4)ACD/LogD (pH 7.4): -3.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 76.15 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 58.8 cm3; (15)Molar Volume: 201.7 cm3; (16)Polarizability: 23.31×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 261.7 °C; (20)Enthalpy of Vaporization: 85.33 kJ/mol; (21)Boiling Point: 509.1 °C at 760 mmHg; (22)Vapour Pressure: 9.65E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)N
(2)InChI: InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)
(3)InChIKey: VVNYDCGZZSTUBC-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)
(5)Std. InChIKey: VVNYDCGZZSTUBC-UHFFFAOYSA-N