3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.2116 0.1058 -1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 1.0405 1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -2.0480 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 2.5946 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -0.3943 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 2.3613 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 3.1718 0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 2.3024 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -0.6399 -0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 1.7735 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 -1.9675 -0.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 0.4939 -0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8327 0.0961 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 1.3136 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -2.0218 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 -0.7113 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 1.0890 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -1.7752 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -2.6652 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 1.9395 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -2.6085 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 -3.9295 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -3.8900 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 -4.5442 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -2.5641 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 -1.6004 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 0.5409 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 1.8105 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 3.5450 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 4.0898 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 3.0918 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 1.2611 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 -0.6759 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -0.3194 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 1.0218 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 2.0737 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 2.2036 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -4.4323 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -4.4264 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -1.0375 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -5.5407 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -3.4916 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -2.7905 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 -1.3778 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 -2.0548 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5405 0.1175 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 0.7664 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 2.5337 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 1.5779 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 4.2945 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 3.3225 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 5.0169 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 4.2919 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 2.5208 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 31 1 0 0 0 0
7 54 1 0 0 0 0
8 31 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoic acid
4.2 InChI
InChI=1S/C20H23N3O8/c24-15-5-4-14(18(27)22-15)23-19(28)12-2-1-3-13(17(12)20(23)29)21-7-9-31-11-10-30-8-6-16(25)26/h1-3,14,21H,4-11H2,(H,25,26)(H,22,24,27)
4.3 InChIKey
NKISJPXMSOQWER-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCC(=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)
