3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.4458 2.5838 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 0.5688 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 1.2291 2.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 0.3095 -0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 1.5413 1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 1.6753 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 2.7131 1.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 2.8371 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 1.6483 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1990 2.7097 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.4751 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -0.1255 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 4.1466 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 2.4888 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 -1.5358 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5293 1.7727 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -0.7246 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 -1.9270 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -3.3585 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1980 -1.1231 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -0.5585 -2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -1.1893 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -1.3554 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -0.7908 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 -3.7638 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 -1.4314 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 -0.4169 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0280 -2.7179 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 -0.6890 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 -2.9900 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 0.9241 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1775 -1.9755 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 1.8033 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 2.6494 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 0.0869 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 -1.4398 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 4.3717 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 4.3146 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 4.8670 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 1.5374 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 3.2773 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 2.5061 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 -1.5918 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -2.2377 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.8322 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 -1.2331 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 -4.0522 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 -3.4512 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -1.2773 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -0.2494 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.6688 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -0.6574 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 -3.1083 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8047 -3.7147 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3831 -4.7903 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 2.6528 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -3.5222 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 0.0880 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -3.9915 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2131 -2.1874 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1322 3.4620 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 31 2 0 0 0 0
6 8 2 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 61 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 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
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
4.2 InChI
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
4.3 InChIKey
ACWBQPMHZXGDFX-QFIPXVFZSA-N
4.4 Canonical SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
4.5 Isomeric SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)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)
