(S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate

(S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate

The title compound, C10H13NO2·H2O, crystallizes in a zwitterionic form as a monohydrate, involving the propylbenzene group with a trans conformation. It is a non-natural amino acid, and has attracted attention as an inhibitor of phenylalanine hydroxylase. In the crystal, molecules are linked by N—H....

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Bibliographic Details
Main Author: Isao Fujii
Format: Article
Language:English
Published: International Union of Crystallography 2016-10-01
Series:IUCrData
Subjects:
crystal structure
phenylalanine hydroxylase inhibitor
zwitterion
hydrogen bonding
three-dimensional framework
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2414314616015169
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spelling doaj-27cb82f7be9c4f4d96a31ff1ae06a3c22020-11-24T23:14:29ZengInternational Union of CrystallographyIUCrData2414-31462016-10-01110x16151610.1107/S2414314616015169bh4013(S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrateIsao Fujii0School of Science, Tokai University, 4-1-1 Kitakaname, Hiratuka, Kanagawa 259-1292, JapanThe title compound, C10H13NO2·H2O, crystallizes in a zwitterionic form as a monohydrate, involving the propylbenzene group with a trans conformation. It is a non-natural amino acid, and has attracted attention as an inhibitor of phenylalanine hydroxylase. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming C(5) chains along the c-axis direction. Two chains are linked by another N—H...O hydrogen bond, forming an R33(11) ring motif. Further O—H...O hydrogen bonds link these motifs via the water molecules, to form a three-dimensional framework.http://scripts.iucr.org/cgi-bin/paper?S2414314616015169crystal structurephenylalanine hydroxylase inhibitorzwitterionhydrogen bondingthree-dimensional framework
collection DOAJ
language English
format Article
sources DOAJ
author Isao Fujii
spellingShingle Isao Fujii
(S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
IUCrData
crystal structure
phenylalanine hydroxylase inhibitor
zwitterion
hydrogen bonding
three-dimensional framework
author_facet Isao Fujii
author_sort Isao Fujii
title (S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
title_short (S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
title_full (S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
title_fullStr (S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
title_full_unstemmed (S)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
title_sort (s)-2-azaniumyl-2-methyl-3-phenylpropanoate monohydrate
publisher International Union of Crystallography
series IUCrData
issn 2414-3146
publishDate 2016-10-01
description The title compound, C10H13NO2·H2O, crystallizes in a zwitterionic form as a monohydrate, involving the propylbenzene group with a trans conformation. It is a non-natural amino acid, and has attracted attention as an inhibitor of phenylalanine hydroxylase. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming C(5) chains along the c-axis direction. Two chains are linked by another N—H...O hydrogen bond, forming an R33(11) ring motif. Further O—H...O hydrogen bonds link these motifs via the water molecules, to form a three-dimensional framework.
topic crystal structure
phenylalanine hydroxylase inhibitor
zwitterion
hydrogen bonding
three-dimensional framework
url http://scripts.iucr.org/cgi-bin/paper?S2414314616015169
work_keys_str_mv AT isaofujii s2azaniumyl2methyl3phenylpropanoatemonohydrate
_version_ 1725594077849714688

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