3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
-2.8883 1.0047 0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -3.2499 0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 0.7854 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 -4.3243 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 1.8455 -0.4279 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1321 3.1913 -0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -0.9358 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 -0.4991 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 1.0811 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 -0.9910 0.7015 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 2.1126 -0.4365 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2846 -1.7956 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -1.9055 -0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3120 2.3374 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -2.0230 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -1.8560 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 2.2763 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 2.9074 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 3.1641 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 0.3280 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -3.2849 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -0.1688 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -0.8019 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -2.5254 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 -1.7316 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -3.0297 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -1.3096 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -1.1805 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -2.5993 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -2.0314 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 2.1249 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 1.4693 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 3.2184 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 2.9068 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 2.2889 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 3.9318 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 2.9885 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 2.9693 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 4.2343 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -4.1445 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4501 1.1972 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 -0.6626 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -1.9460 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 40 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
6 11 2 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 22 2 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 41 1 0 0 0 0
10 22 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
M CHG 2 5 -1 11 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChI
InChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m0/s1
4.3 InChIKey
OZSSOVRIEPAIMP-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])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)
