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Boc-N-p-benzyloxymethyl-L-histidine methyl ester hydrochloride

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

Category

BOC-Amino Acids

Catalog number

BAT-002845

CAS number

83468-80-8

Molecular Formula

C20H27N3O5·HCl

Molecular Weight

425.59

Boc-N-p-benzyloxymethyl-L-histidine methyl ester hydrochloride

Specification
Reference Reading

IUPAC Name

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoate;hydrochloride

Synonyms

Boc-His(3-BOM)-OMe HCl; Boc-L-His(p-BOM)-OMe HCl

Appearance

White to off-white powder

Purity

≥ 98% (HPLC)

Melting Point

138-143 °C

Storage

Store at 2-8°C

InChI

InChI=1S/C20H27N3O5.ClH/c1-20(2,3)28-19(25)22-17(18(24)26-4)10-16-11-21-13-23(16)14-27-12-15-8-6-5-7-9-15;/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,22,25);1H/t17-;/m0./s1

InChI Key

VCAVJWDPSFJAGP-LMOVPXPDSA-N

Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CN=CN1COCC2=CC=CC=C2)C(=O)OC.Cl

1. Methyl N-(3-cyano-picolino-yl)-l-tryptophanate

Olga Ovdiichuk, Olga Hordiyenko, Zoia Voitenko, Axelle Arrault, Volodymyr Medviediev Acta Crystallogr Sect E Struct Rep Online. 2013 Nov 23;69(Pt 12):o1810. doi: 10.1107/S160053681303153X.

In the title compound, C19H16N4O3, the stereocenter has an l configuration; l-tryptophan methyl ester hydro-chloride being used as a starting material. The indole ring system and the pyridine ring are inclined to one another by 13.55 (14)°. In the crystal, adjacent mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along the c-axis direction.

2. 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.