3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
4.1538 -1.6659 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -1.9063 -1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 2.6070 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 1.8686 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 0.2596 -0.8041 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -0.9152 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3595 -0.7092 -0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7612 -2.3941 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -2.6277 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -1.6667 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -0.5692 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 0.7225 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -0.8395 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5190 0.2760 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1448 0.9774 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -0.2225 0.9803 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8545 0.4982 1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -1.7488 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 1.4093 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 1.6463 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 0.1711 3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 1.6921 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 3.1371 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -0.3147 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -1.0796 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -2.6383 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 -3.0331 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 -2.3431 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 -3.6586 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.1570 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 0.4827 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 0.9772 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 1.4048 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -0.3880 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 0.8176 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 0.0378 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 1.0920 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 1.5832 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 0.2427 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -2.0936 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6454 -2.0872 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -2.2445 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1449 1.5882 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1965 0.3662 3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 0.7918 4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 -0.8745 3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 1.5075 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 1.0083 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5500 3.8326 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 3.3570 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9540 3.3344 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 3.4705 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 52 1 0 0 0 0
4 20 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 37 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
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
4.2 InChI
InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1
4.3 InChIKey
IBZYPBGPOGJMBF-QRHMYKSGSA-N
4.4 Canonical SMILES
CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O
4.5 Isomeric SMILES
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)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)
