3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-1.5598 -0.9577 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 -3.2403 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 -1.2131 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 2.5025 1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5239 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 -0.0633 0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 1.2658 -1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -1.3340 0.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3437 -0.9754 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 0.4522 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 1.0613 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 0.0148 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 1.4024 -0.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5008 -1.8852 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 1.1111 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0345 0.4600 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 2.0258 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 0.2198 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 2.5010 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -0.4894 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 -1.8824 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 0.2477 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -2.5381 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -0.4082 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 -1.8011 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -2.0236 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 -1.6528 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 -0.9779 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7342 0.4373 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 1.0041 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 1.8374 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 1.4796 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 2.0614 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 0.4812 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 2.0580 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -0.5014 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 1.0830 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 1.4380 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 2.0859 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 3.0409 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -0.3596 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 1.1750 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -3.6208 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -2.4675 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 1.3332 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 3.4058 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 -3.6226 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4511 0.1655 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 -2.3117 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
4.3 InChIKey
LZFZMUMEGBBDTC-QEJZJMRPSA-N
4.4 Canonical SMILES
CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O
4.5 Isomeric SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O
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)
