3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
2.8222 1.9279 1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5632 0.8537 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7048 -1.2221 0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 0.8845 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 1.9300 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 2.3356 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 1.5285 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 2.7785 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 1.1536 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 3.1131 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 0.7208 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -0.3720 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4666 0.3074 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 1.9359 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 -1.5237 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -1.9946 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.3031 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5458 -0.1385 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 -3.0096 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 -1.4147 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -3.4447 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -1.8497 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1463 -1.3322 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 -2.8648 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 1.1031 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 2.7718 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 3.1522 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.4862 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 2.3572 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 0.6787 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 2.0009 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 3.6691 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 2.0088 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 0.3369 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 3.9224 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 3.4740 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3944 1.5423 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -0.1195 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -0.5428 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 -0.4847 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8464 1.1597 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -1.2367 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -2.3837 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 1.0294 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8626 0.5650 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 -3.4675 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -0.6253 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -4.2345 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 -1.4023 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -3.2033 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9268 -1.5913 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8735 -2.0670 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 0.8516 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 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 19 2 0 0 0 0
16 20 1 0 0 0 0
18 23 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-phenyl-2-(undec-10-enoylamino)propanoic acid
4.2 InChI
InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)/t18-/m0/s1
4.3 InChIKey
RTBWWWVNZWFNBV-SFHVURJKSA-N
4.4 Canonical SMILES
C=CCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O
4.5 Isomeric SMILES
C=CCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)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)
