-
Name
Boc-D-aspartic acid 4-benzyl ester
- EINECS
- CAS No. 51186-58-4
- Article Data5
- CAS DataBase
- Density 1.219 g/cm3
- Solubility
- Melting Point
- Formula C16H21NO6
- Boiling Point 508.1 °C at 760 mmHg
- Molecular Weight 323.346
- Flash Point 261.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-Boc-D-asparticacid O-benzyl ester;b-Benzyl N-(tert-butoxycarbonyl)-D-aspartate;(2R)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name);Boc-Asp(OBzl)-OH;Boc-Asp-OBzl;
- PSA 101.93000
- LogP 2.48870
Boc-D-aspartic acid 4-benzyl ester Specification
The Boc-D-aspartic acid 4-benzyl ester, with the CAS registry number 51186-58-4, has the systematic name of (2R)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name). It belongs to the following product categories: Amino Acids; Aspartic acid [Asp, D]; Boc-Amino Acids and Derivative; Boc-Amino acid series. And it should be stored at 0-5°C. The molecular formula of the chemical is C16H21NO6.
The characteristics of Boc-D-aspartic acid 4-benzyl ester are as followings: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.51; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.14 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 81.49 cm3; (15)Molar Volume: 265.1 cm3; (16)Polarizability: 32.3×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 261.1 °C; (20)Enthalpy of Vaporization: 81.95 kJ/mol; (21)Boiling Point: 508.1 °C at 760 mmHg; (22)Vapour Pressure: 3.81E-11 mmHg at 25°C.
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)CC(=O)OCc1ccccc1
(2)InChI: InChI=1/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1
(3)InChIKey: SOHLZANWVLCPHK-GFCCVEGCBE
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