3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 0 0 0 0 0 0999 V2000
1.1056 -1.3070 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -0.7572 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 1.2178 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 0.3886 -0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 0.6719 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -0.2072 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -0.2323 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 0.0581 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 0.1673 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 0.8417 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 1.6411 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -1.3193 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 0.1117 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 1.3117 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -0.9053 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 0.7214 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -0.1115 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -0.4816 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(propanoylamino)acetic acid
4.2 InChI
InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
4.3 InChIKey
WOMAZEJKVZLLFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NCC(=O)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)