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N-(?-Carb-oxy-eth-yl)-?-isoleucine.

ABSTRACT: The title compound, {2-[(2-carbamoyleth-yl)amino]-3-methyl-penta-noic acid}, C(9)H(18)N(2)O(3), is of inter-est with respect to its biological activity. It was formed during an addition reaction between acryl-amide and the amino acid isoleucine. The crystal structure is a three-dimensional network built up by inter-molecular N-H?O and O-H?N hydrogen bonds.

SUBMITTER: Nehls I

PROVIDER: S-EPMC3569235 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

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N-(β-Carb-oxy-eth-yl)-α-isoleucine.

Nehls Irene I Hanebeck Olaf O Becker Roland R Emmerling Franziska F

Acta crystallographica. Section E, Structure reports online 20130104 Pt 2

The title compound, {2-[(2-carbamoyleth-yl)amino]-3-methyl-penta-noic acid}, C(9)H(18)N(2)O(3), is of inter-est with respect to its biological activity. It was formed during an addition reaction between acryl-amide and the amino acid isoleucine. The crystal structure is a three-dimensional network built up by inter-molecular N-H⋯O and O-H⋯N hydrogen bonds. ...[more]

PMID: 23424458

Similar Datasets

Redetermined crystal structure of N-(β-carb-oxy-eth-yl)-α-isoleucine.

Project description:Redetermination of the crystal structure of N-(β-carb-oxy-eth-yl)-α-isoleucine, C9H18N2O3, reported earlier by Nehls et al. [Acta Cryst. (2013), E69, o172-o173], was undertaken in which the ionization state assigned to the mol-ecule as unionized has been modified as zwitterionic in the present work. Single-crystal X-ray intensity data obtained from freshly grown crystals and freely refining the amino H atoms provide enhanced refinement and structural parameters, particularly the hydrogen-bonding scheme. N-H⋯O hydrogen bonds dominate the inter-molecular inter-actions along with a C-H⋯O hydrogen bond. The inter-molecular inter-action pattern is a three-dimensional network. The structure was refined as a two-component perfect inversion twin.

| S-EPMC4555364 | biostudies-literature

4-[(2-Carb-oxy-eth-yl)amino]-benzoic acid monohydrate.

Project description:In the title compound, C(10)H(11)NO(4)·H(2)O, the carboxyl group is twisted at a dihedral angle of 6.1?(3)° with respect to the benzene ring. In the crystal, the organic mol-ecules are linked by pairs of O-H?O hydrogen bonds involving both carboxyl groups, forming zigzag chains propagating along the b-axis direction. The water mol-ecules form [100] chains linked by O-H?O hydrogen bonds. The organic mol-ecule and water chains are cross-linked by N-H?O(water) and O(water)-H?O hydrogen bonds, generating (001) sheets.

| S-EPMC3344050 | biostudies-literature

N-(2-Carb-oxy-eth-yl)-2,5-dide-oxy-2,5-imino-d-mannonic acid [(3R,4R,5R)-1-(2-carb-oxy-eth-yl)-3,4-dihy-droxy-5-hy-droxy-methyl-l-proline].

Project description:The absolute stereochemistry of the title compound, C(9)H(15)NO(7), was determined from the use of d-glucuronolactone as the starting material. The compound crystallizes as the zwitterion. The five-membered ring adopts an envelope conformation with the -CH(2)OH-substituted C atom forming the flap. An intramolecular N-H?O hydrogen-bond occurs. In the crystal, the compound exists as a three-dimensional O-H?O intermolecular hydrogen-bonded network with each mol-ecule acting as a donor and acceptor for four hydrogen bonds.

| S-EPMC3470222 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-5-ethyl-2-methyl-pyridinium chloride.

Project description:In the crystal structure of the title salt, C(11)H(16)NO(2) (+)·Cl(-), the cations and anions are linked by O-H?Cl hydrogen bonds. The structure is further stabilized by weak C-H?Cl hydrogen bonds.

| S-EPMC3470310 | biostudies-literature

2-(2-Carb-oxy-eth-yl)-1,3-dioxoisoindoline-5,6-dicarb-oxy-lic acid methanol monosolvate.

Project description:In the title compound, C(13)H(9)NO(8)·CH(3)OH, the main mol-ecule possesses three carb-oxy-lic acid groups, which are asymmetrically distributed around the mol-ecule core. This results in hydrogen-bonding motifs ranging from a chain to various rings. The combination of the chain motif together with a carb-oxy-lic dimer R(2) (2)(8) ring motif creates a ribbon of mol-ecules propagating along the c-axis direction. A second ribbon results from the combination of the chain motif together with a methanol solvent mol-ecule and carboxyl-containing R(4) (4)(12) ring motif. These two ribbons combine alternately, forming a hydrogen-bonded layer of mol-ecules parallel to (2[Formula: see text]0).

| S-EPMC3254468 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H⋯O hydrogen bonds and π-π stacking between parallel imidazole rings [centroid-centroid distance = 3.858 (4) Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | biostudies-literature

5-Carb-oxy-1,3-bis-(carb-oxy-meth-yl)-4-imidazolinium-4-carboxyl-ate.

Project description:The title compound, C(9)H(8)N(2)O(8), was obtained by the reaction of imidazole-4,5-dicarb-oxy-lic acid and 2-chloro-acetic acid. An intra-molecular O-H?O hydrogen bond occurs. The crystal packing is stabilized by intermolecular O-H?O and C-H?O hydrogen bonds, which link mol-ecules into a three-dimensional network.

| S-EPMC3254562 | biostudies-literature

Tetra-aqua-bis-{3-carb-oxy-5-[(4-carb-oxy-phen-yl)diazen-yl]benzoato-?O}cobalt(II) dihydrate.

Project description:In the title complex, [Co(C(15)H(9)N(2)O(6))(2)(H(2)O)(4)]·2H(2)O, the Co(II) ion is located on an inversion center and is coordinated by two monodentate 3-carb-oxy-5-[(4-carb-oxy-phen-yl)diazen-yl]benzo-ate ligands and four water mol-ecules in a distorted octa-hedral geometry. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular network.

| S-EPMC3238615 | biostudies-literature

Bis(2-carb-oxy-N-{[1-(2-hy-droxy-eth-yl)-3,3-dimethyl-indolin-2-yl-idene]methyl-imino}-anilinium) sulfate monohydrate.

Project description:The asymmetric unit of the title compound, 2C20H22N3O3(+)·SO4(2-)·H2O, contains four cations, two sulfate anions and two lattice water mol-ecules. One of the four cations shows a different conformation of the hy-droxy-ethyl group; the remaining three are all essentially superimposable. Two cations exhibit two-site orientational disorder [ratios = 0.524?(5):0.476?(5) and 0.616?(6):0.384?(6)] of the last two atoms of their hy-droxy-ethyl groups, and one water mol-ecule is disordered over two positions in a 0.634?(13):0.366?(13) ratio. Each imine H atom is intra-molecularly in contact with the adjacent carboxyl O atom, forming an S(6) motif, while all the carb-oxy-lic acid H atoms are hydrogen bonded to O atoms of the sulfate anions. Other notable hydrogen-bond inter-actions involve (methyl-ene, phenyl and imine chain) C-H?O (sulfate and carbox-yl) and O-H?O(water) contacts, making up a comprehensive three-dimensional network involving D2(2)(n), with n = 4-6 and 15-16, and C2(2)(17) classical hydrogen-bond motifs. The crystal investigated was twinned by pseudomerohedry with a twin component ratio of 0.4745?(12):0.5255?(12).

| S-EPMC3588437 | biostudies-literature

2-[4-(Carb-oxy-meth-yl)phen-oxy]acetic acid.

Project description:The title compound, C(10)H(10)O(5), was obtained by the reaction of 4-hy-droxy-phenyl-acetic acid with chloro-acetic acid. In the crystal, the mol-ecules form a three-dimensional network by way of inter-molecular O-H?O hydrogen bonding.

| S-EPMC3050335 | biostudies-literature

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