Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Methyl-2-propionamido-butanoic acid.

ABSTRACT: The reaction of propionyl isothio-cyanate with valine was found to give the title compound, C(8)H(15)NO(3), instead of the expected thio-urea product. The whole mol-ecule is non-planar and the carbonyl group is cis to the methyl-butanoic acid group across the C-N bond. Inter-molecular O-H⋯O and N-H⋯O hydrogen bonds build up a two-dimensional network developing parallel to (100).

SUBMITTER: Yamin BM

PROVIDER: S-EPMC2968931 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(2,5-Dichloro-benzene-sulfonamido)-3-methyl-butanoic acid.

Project description:The structure of the title compound, C(11)H(13)Cl(2)NO(4)S, shows one sulfonamide-O atom to lie almost in the plane of the benzene ring [C-C-S-O = -178.7?(2) °] and the other to one side [C-C-S-O = -49.4?(3)°]. Lying to the other side is the amine residue, which occupies a position almost perpendicular to the plane [C-S-N-C = 70.2?(2)°]; the carb-oxy-lic acid group is orientated to lie over the benzene ring. In the crystal, the appearance of an 11-membered {?OH?OCOH?OC(2)NH} synthon, which features the hy-droxy group forming both donor (to a carbonyl-O) and acceptor (from the amine-H) inter-actions, leads to the formation of a supra-molecular chain along the a axis. Chains are connected in the crystal structure by C-H?O contacts.

| S-EPMC3009271 | biostudies-literature

2-(4-Acetamido-benzene-sulfonamido)-3-methyl-butanoic acid.

Project description:In the title compound, C(13)H(18)N(2)O(5)S, the benzene ring and the acetamide group are almost coplanar [dihedral angle = 5.6?(3)°], and the amine group projects almost vertically from this plane [C-C-S-N = -84.5?(7)°]. A short intra-molecular C-H?O contact occurs. In the crystal, O-H?O, N-H?O and N-H?(O,O) hydrogen bonds lead to a three-dimensional network. One of the methyl groups of the isopropyl residue is disordered over two orientations in a 0.747?(16):0.253?(16) ratio.

| S-EPMC2979509 | biostudies-literature

4-(Methyl-sulfan-yl)-2-(p-toluene-sulfonamido)butanoic acid.

Project description:In the title compound, C(12)H(17)NO(4)S(2), the carboxyl groups link the mol-ecules into centrosymmetric dimers through O-H⋯O hydrogen bonds. An N-H⋯O hydrogen bond between the NH group of the l-methio-nine unit and a neighbouring carboxyl group, together with a complementary C-H⋯O contact to one O atom of the sulfonyl group, link the dimers into one-dimensional chains along the crystallographic b axis.

| S-EPMC2961050 | biostudies-literature

4-(3-Fluoro-4-methyl-anilino)-2-methyl-idene-4-oxo-butanoic acid.

Project description:The title compound, C12H12FNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methyl-phenyl ring and the oxo-amine group is 25.7?(7)° in mol-ecule A and 71.3?(7)° in mol-ecule B, while the mean plane of the 2-methyl-idene-4-oxo-butanoic acid group is twisted by 76.2?(1)° from that of the oxo-amine group in mol-ecule A and by 76.2?(4)° in mol-ecule B. In the crystal, N-H?O and O-H?O hydrogen bonds [the latter forming an R 2 (2)(8) graph-set motif] link the mol-ecules into a two-dimensional network parallel to the ac plane.

| S-EPMC3885031 | biostudies-literature

4-(4-Iodo-anilino)-2-methyl-ene-4-oxo-butanoic acid.

Project description:In the title compound, C11H10INO3, an addition product of itaconic acid anhydride and 4-iodo-aniline, the least-squares planes defined by the atoms of the aromatic moiety and the non-H atoms of the carb-oxy-lic acid group enclose an angle of 74.82?(11)°. In the crystal, classical O-H?O hydrogen bonds formed by carb-oxy-lic groups, as well as N-H?O hydrogen bonds formed by amide groups, are present along with C-H?O contacts. Together, these connect the mol-ecules into dimeric chains along the b-axis direction.

| S-EPMC3588263 | biostudies-literature

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-4-(methyl-sulfan-yl)butanoic acid.

Project description:The title compound, C(13)H(13)NO(4)S, the 1,3-dioxoisoindolin-2-yl unit is planar (r.m.s. deviation 0.0192?Å) and is oriented at a dihedral angle of 79.14?(18)° to the carboxyl-ate group. An intra-molecular C-H?O hydrogen bond leads to the formation of a planar (r.m.s. deviation 0.0419?Å)R(5) ring motif. In the crystal, mol-ecules are connected through O-H?O and C-H?O hydrogen bonds with R(2) (2)(9) ring motifs into chains extending along the b axis.

| S-EPMC2977145 | biostudies-literature

4-[(4-Bromo-phenyl)amino]-2-methyl-idene-4-oxo-butanoic acid.

Project description:In the title compound, C11H10BrNO3, two independent mol-ecules (A and B) crystallize in the asymmetric unit. The dihedral angles between the mean planes of the 4-bromo-phenyl ring and amide group are 24.8?(7) in mol-ecule A and 77.1?(6)° in mol-ecule B. The mean plane of the methyl-idene group is further inclined by 75.6?(4) in mol-ecule A and 72.5?(6)° in mol-ecule B from that of the amide group. In the crystal, N-H?O hydrogen bonds formed by amide groups and O-H?O hydrogen bonds formed by carb-oxy-lic acid groups are observed and supported additionally by weak C-H?O inter-actions between the methyl-idene and amide groups. Together, these link the mol-ecules into chains of dimers along [110] and form R 2 (2)(8) graph-set motifs.

| S-EPMC4120590 | biostudies-literature

4-[(4-Acetyl-phen-yl)amino]-2-methyl-idene-4-oxo-butanoic acid.

Project description:In the title compound, C13H13NO4, the N-C(=O) bond length of 1.354?(2)?Å is indicative of amide-type resonance. The dihedral angle between the mean planes of the benzene ring and oxo-amine group is 36.4?(3)°, while the mean plane of the 2-methyl-idene group is inclined by 84.2?(01)° from that of the oxo-amine group. In the crystal, classical O-H?O hydrogen bonds formed by the carb-oxy-lic acid groups and weak N-H?O weak inter-actions formed by the amide groups and supported by weak C-H?O inter-actions between the 2-methyl-idene, phenyl and acetyl groups with the carb-oxy-lic acid, oxo-amine and acetyl O atoms, together link the mol-ecules into dimeric chains along [010]. The O-H?O hydrogen bonds form R 2 (2)(8) graph-set motifs.

| S-EPMC4120591 | biostudies-literature

Crystal structure of (R,S)-2-hy-droxy-4-(methyl-sulfan-yl)butanoic acid.

Project description:The title compound, a major animal feed supplement, abbreviated as HMTBA and alternatively called dl-me-thio-nine hy-droxy analogue, C5H10O3S, (I), was isolated in pure anhydrous monomeric form. The melting point is 302.5 K and the compound crystallizes in the monoclinic space group P21/c, with two conformationally non-equivalent mol-ecules [(I A ) and (I B )] in the asymmetric unit. The crystal structure is formed by alternating polar and non-polar layers running along the bc plane and features an extensive hydrogen-bonding network within the polar layers. The Hirshfeld surface analysis revealed a significant contribution of non-polar H⋯H and H⋯S inter-actions to the packing forces for both mol-ecules.

| S-EPMC7133032 | biostudies-literature

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-3-methyl-butanoic acid.

Project description:In the title compound, C(13)H(13)NO(4), the dihedral angle between the nine-membered phthalimino ring system and the carb-oxy-lic acid group is 67.15?(9)°. An intra-molecular C-H?O close contact, which forms an S(6) ring, may help to establish the mol-ecular conformation. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, thereby forming C(7) chains propagating in [010].

| S-EPMC3200837 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data