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Benzyl-L-isoleucine methyl ester hydrochloride

* Please kindly note that our products are not to be used for therapeutic purposes and cannot be sold to patients.

Category

L-Amino Acids

Catalog number

BAT-000392

CAS number

402929-56-0

Molecular Formula

C14H21NO2·HCl

Molecular Weight

271.82

Benzyl-L-isoleucine methyl ester hydrochloride

Specification
Reference Reading

IUPAC Name

methyl (2S,3S)-2-(benzylamino)-3-methylpentanoate;hydrochloride

Synonyms

Bzl-ile-OMe HCl; methyl (2S,3S)-2-(benzylamino)-3-methylpentanoate hydrochloride

Related CAS

209325-69-9 (free base)

Appearance

White crystalline powder

Purity

≥ 99% (HPLC)

Melting Point

176-182 °C

Storage

Store at 2-8 °C

InChI

InChI=1S/C14H21NO2.ClH/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12;/h5-9,11,13,15H,4,10H2,1-3H3;1H/t11-,13-;/m0./s1

InChI Key

MFDYRSTYILRYKY-JZKFLRDJSA-N

Canonical SMILES

CCC(C)C(C(=O)OC)NCC1=CC=CC=C1.Cl

1. L-histidine methyl ester dihydrochloride

V H Vilchiz, R E Norman, S C Chang Acta Crystallogr C. 1996 Mar 15;52 ( Pt 3):696-8. doi: 10.1107/s0108270195013308.

The title compound, C7H13N3O2(2+).2Cl-, has distances and angles quite similar to those of histidine hydrochloride monohydrate [Donohue & Caron (1964). Acta Cryst. 17, 1178-1180], except for the distances within the ester functionality.

2. l-Serine methyl ester hydro-chloride

Arie Schouten, Martin Lutz Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 7;65(Pt 12):o3026. doi: 10.1107/S1600536809046480.

In the enanti-opure crystal of the title compound, C(4)H(10)NO(3) (+)·Cl(-), inter-molecular O-H⋯Cl and N-H⋯Cl hydrogen bonds link the mol-ecules into layers parallel to (001).