3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.5483 0.2773 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 -2.6914 1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -3.9816 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 -0.9610 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -1.1209 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 0.1219 0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 -1.4145 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -0.5562 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 -2.1003 -0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8228 0.8302 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 0.8679 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 1.2308 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -0.9628 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 1.7856 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 1.5963 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 1.8509 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 -0.2412 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 -3.0196 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 -0.6335 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 2.5443 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 3.1033 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 3.4745 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -2.1874 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -0.8222 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -2.7293 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 -1.9247 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -0.7560 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 0.1111 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 1.5180 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 2.1899 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 2.2806 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 0.9444 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 1.3388 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 2.6202 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 2.3464 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 -0.8411 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8536 0.1845 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -0.9330 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 2.8343 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 3.8445 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 4.5035 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -3.3070 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 20 2 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
4.3 InChIKey
NFVNYBJCJGKVQK-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)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)
