3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.4752 -0.1526 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -0.9361 -1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 -1.4994 2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 0.6269 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4021 0.9772 -0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -0.0848 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -0.6366 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 1.2461 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2299 2.6816 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 2.8512 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 2.0281 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -1.1370 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8364 0.2718 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.3930 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7860 -1.5113 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -0.2171 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -0.0659 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5949 -0.0949 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8674 -0.9108 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -0.5478 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 -0.9392 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -2.3426 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 1.1276 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 2.8873 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 3.3757 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 3.8973 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 2.4346 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 1.6122 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 2.6357 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -1.9710 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 0.0129 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.4858 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 -1.8815 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 -2.2826 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 -0.3850 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 0.4436 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 0.9194 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -0.4497 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 -1.4931 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -1.4206 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 0.0778 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 -2.8782 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2503 -2.3646 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -2.9120 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.0252 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 -0.6478 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 -1.1332 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)/t10-,11-,12-/m0/s1
4.3 InChIKey
DOFAQXCYFQKSHT-SRVKXCTJSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N
4.5 Isomeric SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
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)
