3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-2.7349 1.0378 -1.6483 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -2.2987 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 1.0057 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 2.8531 0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 -1.1326 -1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 0.9671 -2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 0.8652 -2.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -0.1268 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 2.5054 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 2.4888 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 4.2944 0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 2.0907 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 1.1973 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4675 2.3140 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 -3.4751 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 3.1757 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -3.1921 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 -4.5992 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -3.8217 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 1.7871 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -1.1807 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 3.1021 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -0.1712 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 -0.6072 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -0.6900 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -2.0811 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 -1.5621 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 -1.6449 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -3.1012 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.6376 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 3.0656 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 1.0947 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 1.3494 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 2.8033 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 3.3117 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 4.1595 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -0.3001 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -2.7153 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -2.5515 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -4.1272 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -4.3317 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -4.7726 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -5.5381 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -3.2000 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 -3.7392 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -4.8517 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 3.0019 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2085 -0.2114 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0096 -0.3662 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5037 1.3967 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 -1.8942 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -2.0429 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 4.8590 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 4.6539 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8384 -4.1071 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 -3.0260 3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 -2.9621 3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 50 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 47 1 0 0 0 0
11 22 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChI
InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1
4.3 InChIKey
WBIIPXYJAMICNU-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OC(C)(C)C)N
4.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)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)
