3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-0.1830 2.6776 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 2.6905 1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 -1.1111 2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 0.2749 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 -0.7919 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -2.5506 -1.2298 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4432 -1.1675 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 -0.2847 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3130 0.6801 1.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8828 -0.2491 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -1.1915 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 2.1210 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -0.6002 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -0.9397 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 4.0352 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -2.1586 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 -0.0394 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 -1.4795 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 4.4973 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -2.4774 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 -0.3582 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3189 -1.5772 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -0.0293 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 -1.3089 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 0.6571 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 0.7693 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -0.5290 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 -2.2183 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 -1.1422 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 0.6017 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 4.6667 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 4.1000 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -2.8751 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 0.9327 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 3.8635 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 4.4200 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 5.5339 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -3.4268 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 0.3454 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 -1.8246 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 -3.0149 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 -2.9156 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -1.6933 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 -0.4002 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 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
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate
4.2 InChI
InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
4.3 InChIKey
YQDHCCVUYCIGSW-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1
4.5 Isomeric SMILES
CCOC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1
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)
