3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
1.9365 -1.5628 -0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -0.8197 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 1.0655 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 1.6934 -0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -1.0946 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 1.0917 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 0.6701 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0660 0.3805 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 -0.6197 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -0.9313 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 0.1269 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 2.1730 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 0.9063 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 0.5561 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 2.0689 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7364 -1.7837 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 1.8738 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 2.5746 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.3974 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -2.4111 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
4.2 InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
4.3 InChIKey
HNDVDQJCIGZPNO-RXMQYKEDSA-N
4.4 Canonical SMILES
C1=C(NC=N1)CC(C(=O)O)N
4.5 Isomeric SMILES
C1=C(NC=N1)C[C@H](C(=O)O)N
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)