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4125-97-7

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Basic Information
CAS No.: 4125-97-7
Name: Z-MEILE-OH
Article Data: 8
Molecular Structure:
Molecular Structure of 4125-97-7 (Z-MEILE-OH)
Formula: C15H21NO4
Molecular Weight: 235.326
Synonyms: BENZYLOXYCARBONYL-N-ALPHA-METHYL-L-ISOLEUCINE;BENZLOXYCARBONYL-N-METHYL-L-ISOLEUCINE;N-ALPHA-CARBOBENZOXY-N-ALPHA-METHYL-L-ISOLEUCINE;N-ALPHA-CBZ-N-ALPHA-METHYL-L-ISOLEUCINE;N-ALPHA-BENZYLOXYCARBONYL-N-ALPHA-METHYL-L-ISOLEUCINE;Z-MEILE-OH;Z-L-MEILE-OH;Z-N-ME-ILE-OH
Density: 1.145g/cm3
Boiling Point: 419.449 °C at 760 mmHg
Flash Point: 207.475 °C
PSA: 66.84000
LogP: 2.75430
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Specification

The Z-N-Me-Ile-OH, with CAS registry number 4125-97-7, belongs to the following product category: N-Methyl Amino Acids. It has the systematic name of 2-[benzyloxycarbonyl(methyl)amino]-3-methyl-pentanoic acid. Besides this, it is also called Benzyloxycarbonyl-N-alpha-methyl-l-isoleucine. And the chemical formula of this chemical is C15H21NO4.

Physical properties of Z-N-Me-Ile-OH: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 0.073; (5)ACD/BCF (pH 5.5): 3.414; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.391; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 75.21 cm3; (15)Molar Volume: 243.912 cm3; (16)Polarizability: 29.816×10-24cm3; (17)Surface Tension: 44.321 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 207.475 °C; (20)Enthalpy of Vaporization: 70.969 kJ/mol; (21)Boiling Point: 419.449 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC(C)C(C(=O)O)N(C)C(=O)OCc1ccccc1
(2)InChI: InChI=1/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)
(3)InChIKey: QUMDFJSXQJTNDA-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)
(5)Std. InChIKey: QUMDFJSXQJTNDA-UHFFFAOYSA-N