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N-Cbz-L-Isoleucine

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Name

N-Cbz-L-Isoleucine

EINECS 221-611-0
CAS No. 3160-59-6 Density 1.158 g/cm3
PSA 75.63000 LogP 2.80300
Solubility N/A Melting Point 52-54 °C(lit.)
Formula C14H19NO4 Boiling Point 442.8 °C at 760 mmHg
Molecular Weight 265.309 Flash Point 221.6 °C
Transport Information N/A Appearance white to yellowish weak solid
Safety 24/25-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 3160-59-6 (N-Cbz-L-Isoleucine) Hazard Symbols HarmfulXn
Synonyms

Isoleucine, N-carboxy-, N-benzyl ester,L- (8CI);CBZ-L-Isoleucine;N-(Benzyloxycarbonyl)isoleucine;N-Benzyloxycarbonyl-L-isoleucine;N-Carbobenzoxy-L-isoleucine;N-Carbobenzyloxy-L-isoleucine;N-Cbz-L-Isoleucine;

Article Data 38

N-Cbz-L-Isoleucine Specification

The IUPAC name of L-Isoleucine,N-[(phenylmethoxy)carbonyl]- is 3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid . With the CAS registry number 3160-59-6, it is also named as N-Benzyloxycarbonyl-L-isoleucine ; N-Carbobenzoxy-L-isoleucine . It is white to yellowish weak solid which should be stored storage at the temperature of 2-8 °C.

This product is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

The L-Isoleucine,N-[(phenylmethoxy)carbonyl]- can be used as pharmaceutical intermediates. So it can be used to prepare other chemicals. Such as: It can synthesize N,N-Dimethylvalyl-N-[2(R)-methoxy-4-[2(S)-[1(R)-methoxy-2(R)-methyl-3-oxo-3-[[2-phenyl-1(S)-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1(S)-[1(S)-methylpropyl]-4-oxobutyl]-N-methylvalinamide .

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.12 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.22 ; (4)ACD/LogD (pH 7.4): -0.35 ; (5)ACD/BCF (pH 5.5): 1.72 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 14.71 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 7 ; (12)Index of Refraction: 1.527 ; (13)Molar Refractivity: 70.45 cm3 ; (14)Molar Volume: 228.9 cm3 ; (15)Polarizability: 27.92×10-24 cm3 ; (16)Surface Tension: 44.6 dyne/cm ; (17)Enthalpy of Vaporization: 73.8 kJ/mol ; (18)Vapour Pressure: 1.28E-08 mmHg at 25°C ; (19)Rotatable Bond Count: 7 ; (20)Tautomer Count: 2 ; (21)Exact Mass: 265.131408 ; (22)MonoIsotopic Mass: 265.131408 ; (23)Topological Polar Surface Area: 75.6 ; (24)Heavy Atom Count: 19.

People can use the following data to convert to the molecule structure. SMILES: O=C(O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC; InChI: InChI=1/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1.

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