3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 1 0 0 0 0 0999 V2000
-1.7106 -1.1847 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -1.6811 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 0.1505 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 1.8669 0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 0.1880 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0664 0.4488 0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5255 0.5514 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -0.3398 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 0.1699 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 0.7709 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 1.6097 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 0.3376 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -0.0531 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 2.0515 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 2.4357 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 -1.4093 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -2.1843 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-amino-3-hydroxybutanoic acid
4.2 InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
4.3 InChIKey
AYFVYJQAPQTCCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C(=O)O)N)O
4.5 Isomeric SMILES
-
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)