3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
-2.9905 1.3491 0.3466 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.9102 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4937 0.9958 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 1.8601 1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 -1.4850 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 -0.0760 1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6545 2.4745 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 0.0448 1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 0.1954 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 1.6480 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2142 0.1433 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 -0.6771 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 2.5466 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1627 1.1010 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -0.9979 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -1.8438 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -2.1356 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 -0.8738 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0796 -2.3113 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 2.5428 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -2.7654 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 3.8394 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -2.4697 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 4.8705 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -2.9399 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.4429 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1599 -2.7920 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 -2.2951 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 -0.7505 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 6.1550 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8795 -0.1903 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 2.0269 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 1.7165 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6128 -0.8764 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1709 0.4060 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 -0.1895 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -1.6230 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9888 3.5833 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4265 2.2754 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3316 0.7630 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1355 1.0860 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 -0.0746 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -1.5347 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3082 3.0752 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -1.3311 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 -2.7895 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -2.6989 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 -1.1739 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 -0.5673 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3120 -2.6424 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6377 -3.0003 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0436 2.0994 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 2.7194 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1306 0.0418 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 3.6396 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 4.2500 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 5.0986 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6793 4.4598 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -2.9278 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 -2.0526 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -3.1899 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -2.3260 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 5.9655 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 6.8789 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 6.6089 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7780 -1.4036 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
5 29 1 0 0 0 0
5 66 1 0 0 0 0
6 29 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 44 1 0 0 0 0
8 18 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 30 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 2 0 0 0 0
26 62 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
4.2 InChI
InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
4.3 InChIKey
COKMIXFXJJXBQG-NRFANRHFSA-N
4.4 Canonical SMILES
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O
4.5 Isomeric SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)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)
