3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-6.9416 -0.7540 0.2592 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -3.2732 -2.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -3.1233 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 0.7793 -2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.1613 1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 2.3922 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 0.2180 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 1.7848 0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 3.6035 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -1.0456 0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5396 -1.3695 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -0.3161 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 0.7486 0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7811 1.7475 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 2.3376 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9741 -0.7506 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 -0.0873 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -2.1372 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 1.4216 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 0.5841 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 3.4586 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.5793 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -0.2926 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -1.2635 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -0.1353 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 -0.9489 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -2.0770 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 -1.9197 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 -1.0292 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -1.5215 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -2.3380 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 0.6377 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 -0.0427 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 0.0876 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 2.5822 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 1.2869 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0520 -0.8814 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7102 0.0038 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2477 -1.6978 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2646 0.6236 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 0.3250 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 -1.0221 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 0.8951 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 0.0209 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 4.1703 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 2.3942 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 -3.8293 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 1.1918 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -1.3849 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 0.6173 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -2.5538 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 21 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 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 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
4.2 InChI
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
4.3 InChIKey
NTCCRGGIJNDEAB-IRXDYDNUSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O
4.5 Isomeric SMILES
CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)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)
