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115654-39-2

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Basic Information
CAS No.: 115654-39-2
Name: (S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE
Molecular Structure:
Molecular Structure of 115654-39-2 ((S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE)
Formula: C19H30N2O4
Molecular Weight: 350.458
Synonyms: Benzyl tert-butyl [(2S)-4-methylpentane-1,2-diyl]biscarbamate;(S)-[2-[[(tert-Butoxy)carbonyl]amino]-4-methylpentyl]carbamic acid benzyl ester;
Density: 1.064 g/cm3
Boiling Point: 492.8 °C at 760 mmHg
Flash Point: 251.8 °C
PSA: 76.66000
LogP: 4.63400
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  • (S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE

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    115654-39-2

    (S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE

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  • (S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE

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    (S)-1-CBZ-AMINO-2-BOC-AMINO-4-METHYLPENTANE

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Specification

The (S)-[2-[[(tert-Butoxy)carbonyl]amino]-4-methylpentyl]carbamic acid benzyl ester, with the cas registry number 115654-39-2, has the systematic name of tert-butyl N-[(1S)-1-(benzyloxycarbonylaminomethyl)-3-methyl-butyl]carbamate. And the molecular formula of the chemical is C19H30N2O4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.69; (4)ACD/LogD (pH 7.4): 4.69; (5)ACD/BCF (pH 5.5): 2172.61; (6)ACD/BCF (pH 7.4): 2172.52; (7)ACD/KOC (pH 5.5): 8515.45; (8)ACD/KOC (pH 7.4): 8515.1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 76.66 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 97.38 cm3; (15)Molar Volume: 329.2 cm3; (16)Polarizability: 38.6×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.064 g/cm3; (19)Flash Point: 251.8 °C; (20)Enthalpy of Vaporization: 75.98 kJ/mol; (21)Boiling Point: 492.8 °C at 760 mmHg; (22)Vapour Pressure: 7.43E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)C[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C19H30N2O4/c1-14(2)11-16(21-18(23)25-19(3,4)5)12-20-17(22)24-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,20,22)(H,21,23)/t16-/m0/s1
(3)InChIKey: JOACFOPTTPUWSD-INIZCTEOBS