3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.7670 1.5764 1.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 3.8934 -3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 1.6444 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 -0.8537 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 1.5822 -0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 -1.0006 1.2451 N 0 0 3 0 0 0 0 0 0 0 0 0
3.7034 -2.8728 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 2.8914 -1.2839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0818 3.7649 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 3.1791 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 1.3082 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 2.3259 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 3.5059 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 2.7122 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 0.0206 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 2.1043 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 1.7849 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 2.9649 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 2.3282 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 0.1794 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 1.3648 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 -0.2348 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -1.0729 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 2.0728 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 0.7913 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -2.4793 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -1.7626 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 -1.4022 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -2.7476 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 -3.4530 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -1.3374 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -4.0619 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -4.7673 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 -2.0827 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -5.0717 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -3.5720 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -3.2227 -2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 3.3675 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 4.7673 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 3.9314 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 0.8455 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 2.0748 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 4.1891 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 1.1155 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 3.2665 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 3.3463 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5149 0.0342 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 0.4139 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 2.2623 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 1.1869 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 -1.1467 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9393 2.8736 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 0.6041 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -2.3788 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 -1.4624 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -0.6879 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 3.7759 -3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1177 -2.0381 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9528 -3.2402 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -0.4659 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7966 -4.2949 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -5.5535 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 -1.7779 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -6.0934 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 -4.4518 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -3.8190 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 14 2 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 41 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 27 1 0 0 0 0
7 36 2 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
13 18 2 0 0 0 0
13 43 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
4.2 InChI
InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
4.3 InChIKey
QTQMRBZOBKYXCG-MHZLTWQESA-N
4.4 Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4
4.5 Isomeric SMILES
CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4
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)
