3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 18 0 1 0 0 0 0 0999 V2000
1.0400 -2.0465 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 1.1581 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 0.8820 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 0.0525 1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 0.1675 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -0.0783 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7611 -1.5603 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 0.7038 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 0.2116 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.5097 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 0.3056 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -2.1309 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -1.7310 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 0.2964 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 0.3654 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 1.5459 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 -0.1624 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -2.9923 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 1.6457 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-acetamido-3-hydroxypropanoic acid
4.2 InChI
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)
4.3 InChIKey
JJIHLJJYMXLCOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC(CO)C(=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)