3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.5136 0.1577 2.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 1.6262 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -2.2396 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3849 1.1742 -0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 1.8145 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 2.8517 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -0.0720 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 0.6409 0.9763 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 0.4428 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 0.7218 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0960 0.4065 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 1.2407 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 -0.6835 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 0.4495 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 0.4620 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 -1.4512 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -1.8404 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 1.0033 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.7204 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -3.0952 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 -1.9813 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -3.1572 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 0.4207 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 1.8281 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 1.7854 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -0.6522 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 0.6206 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 0.9816 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1291 2.3095 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 0.4916 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 -3.9991 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 -2.1021 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 -4.1250 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 1.3330 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0603 -0.0731 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 -0.0812 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9671 2.7211 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 37 1 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
4.2 InChI
InChI=1S/C15H13N3O6/c19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21/h1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22)
4.3 InChIKey
LRGLFYOYKPSPJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)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)
