3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.3888 2.3633 -1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 -1.5430 -1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -3.0359 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 -2.0711 1.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 -2.1333 0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 2.5843 0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.9956 0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 -2.9056 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -1.2783 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 0.2044 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 0.7319 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 -1.7778 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 2.2293 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 0.6435 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 1.8144 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.6146 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 3.1143 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 -1.7472 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0672 2.6234 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -2.1977 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 0.4520 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 0.7065 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 0.5262 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 0.1938 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 -2.8646 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 -1.3231 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -1.5417 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.5559 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.7878 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 0.3939 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 0.9643 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 2.0107 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 1.5133 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 -0.9500 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 -0.3545 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 3.8932 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 3.4537 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 -1.4352 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.8150 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 3.1780 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -3.6295 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -2.6404 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 -1.8268 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 20 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid
4.2 InChI
InChI=1S/C12H23N5O3/c1-12(16-17-12)6-4-8-15-11(20)14-7-3-2-5-9(13)10(18)19/h9H,2-8,13H2,1H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
4.3 InChIKey
YGUIFRMUMYTGAV-VIFPVBQESA-N
4.4 Canonical SMILES
CC1(N=N1)CCCNC(=O)NCCCCC(C(=O)O)N
4.5 Isomeric SMILES
CC1(N=N1)CCCNC(=O)NCCCC[C@@H](C(=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)
