3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.2520 -0.7308 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -3.6498 0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -3.1460 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -1.2700 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.2814 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 0.6731 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 -1.1362 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -0.8900 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 0.5211 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -1.2865 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 0.3929 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -0.9564 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 0.0475 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 1.7941 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 -1.3731 0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1854 -0.3931 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8721 -2.7937 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 1.0240 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 1.8756 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 1.4478 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 3.1851 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 2.7572 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 3.6258 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 0.9785 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 1.7176 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 0.0547 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 -1.8721 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 -1.3863 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -1.6032 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.2609 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 0.7555 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 -2.3234 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 -0.6661 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 -0.3175 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5167 -1.0179 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5463 0.2720 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 0.6216 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 2.5686 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8329 1.9270 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 1.9747 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6527 -1.4655 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -1.1717 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -0.7022 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -0.4174 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 1.5442 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 0.7781 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 -4.5522 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 3.8616 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 3.1003 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 4.6453 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 47 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
4.2 InChI
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1
4.3 InChIKey
OELFLUMRDSZNSF-OFLPRAFFSA-N
4.4 Canonical SMILES
CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
4.5 Isomeric SMILES
CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)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)
