3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.6706 1.4453 1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -1.8196 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 -3.0058 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 0.3165 -1.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 0.4182 -0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 3.7183 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 2.4664 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 1.3809 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 2.4188 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8503 0.0999 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 -0.5624 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 1.5081 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 1.3981 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 -0.5839 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8068 -0.6639 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1763 -1.8794 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -1.9017 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -2.5375 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 -0.2748 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.9417 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 3.4299 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 2.4117 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 2.1919 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 2.3226 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 0.1108 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -0.1045 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -0.8785 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 0.4582 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 3.7032 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 4.4372 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 -2.3752 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -2.4334 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -3.5614 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 -1.0794 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 0.6238 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -0.0662 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -2.6679 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 37 1 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
12 24 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
4.2 InChI
InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11-/m0/s1
4.3 InChIKey
OHGNSVACHBZKSS-KWQFWETISA-N
4.4 Canonical SMILES
CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N
4.5 Isomeric SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)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)
