3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-1.3199 0.6901 1.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -0.5743 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 -1.4015 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4572 -0.0322 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 -1.3710 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -0.6364 0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 0.6293 1.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -1.7156 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0884 -3.2091 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -3.4302 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -2.4640 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -0.2123 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -0.0967 0.7747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8147 -0.9120 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 0.5921 -0.5505 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0696 0.1014 -0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9942 1.6280 -0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6181 2.1166 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 0.2638 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 1.9196 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 2.2826 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 -0.4333 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.8620 -1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 3.4031 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -1.4758 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -3.5336 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -3.7789 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -4.4666 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 -3.1605 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.9378 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -2.1005 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -1.0879 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 0.2233 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -0.0984 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 2.0853 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 -0.9693 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 2.5607 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 2.3200 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -0.8201 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 0.6341 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 0.7022 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 1.4242 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 1.5106 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 0.0891 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 0.7321 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 2.0200 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 3.3736 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 1.9728 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 2.8435 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 3.9120 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 2.4311 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 3.8745 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 3.9306 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 3.5373 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 -1.7196 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 55 1 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 13 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
4.2 InChI
InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
4.3 InChIKey
JNTMAZFVYNDPLB-PEDHHIEDSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O)N
4.5 Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N
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)
