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N-Cbz-L-Aspartic acid 4-tert-butyl ester

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N-Cbz-L-Aspartic acid 4-tert-butyl ester

EINECS 226-912-0
CAS No. 5545-52-8 Density 1.219 g/cm3
Solubility Melting Point 76.7oC
Formula C16H21NO6 Boiling Point 513.1 °C at 760 mmHg
Molecular Weight 323.34 Flash Point 264.1 °C
Transport Information Appearance White powder
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 5545-52-8 (L-Aspartic acid,N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester) Hazard Symbols

Asparticacid, N-carboxy-, N-benzyl 4-tert-butyl ester, L- (7CI,8CI);N-(Benzyloxycarbonyl)-L-asparticacid b-tert-butyl ester;N-(Benzyloxycarbonyl)aspartic acid b-tert-butyl ester;N-Benzyloxycarbonyl-L-aspartic acid 4-tert-butyl ester;Z-Asp(OtBu)-OH·DCHA;


N-Cbz-L-Aspartic acid 4-tert-butyl ester Specification

The IUPAC name of N-Cbz-L-Aspartic acid 4-tert-butyl ester is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino) butanoic acid . With the CAS registry number 5545-52-8, it is also named as 4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate ; (2S)-2-{[(Benzyloxy)carbonyl]amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid ; L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester .

The N-Cbz-L-Aspartic acid 4-tert-butyl ester is white powder which should be stored at temperature of -20°C and sealed in the container. It can be used as pharmaceutical intermediates and also used in the peptide synthesis. The product's categories are aminoacids derivatives, aspartic acid [Asp, D], Z-amino acids and derivatives and Z-amino acid series. People should not breathe the dust of this product and avoid contact with skin and eyes. It is toxic if swallowed.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.33 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.08 ; (4)ACD/LogD (pH 7.4): -0.27 ; (5)ACD/BCF (pH 5.5): 1.13 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 8.7 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.526 ; (13)Molar Refractivity: 81.49 cm3 ; (14)Molar Volume: 265.1 cm3 ; (15)Polarizability: 32.3×10-24 cm3 ; (16)Surface Tension: 46.8 dyne/cm ; (17)Enthalpy of Vaporization: 82.6 kJ/mol ; (18)Vapour Pressure: 2.36E-11 mmHg at 25°C ; (19)Rotatable Bond Count: 9 ; (20)Tautomer Count: 2 ; (21)Exact Mass: 323.136887 ; (22)MonoIsotopic Mass: 323.136887 ; (23)Topological Polar Surface Area: 102 ; (24)Heavy Atom Count: 23.

People can use the following data to convert to the molecule structure. SMILES: O=C(OC(C)(C)C)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1; InChI: InChI=1/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1.

The N-Cbz-L-Aspartic acid 4-tert-butyl ester has many suppliers, such as  Changzhou Sanyue Chemical Co. Ltd., Chengdu Chempep New Technology Co., Ltd., Chengdu Fucheng Fine Chemicals Co., Ltd., Chengdu Unibiochem Co., Ltd., GL Biochem (Shanghai) Ltd., Ningbo J & S International Trade Co., Shanghai Garden Biochem Technology Co., Ltd. and Sichuan Goldentree Bio-pharmaceutical Co., Ltd..

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