3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.9617 0.0013 1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 0.0601 2.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -2.1534 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 -1.6536 -2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 0.0269 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 -0.0311 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 1.1575 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 -1.1991 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 0.7159 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -0.7299 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 0.0048 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -0.0078 -1.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 1.2486 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 2.5059 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -2.5543 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 1.6276 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -1.6199 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 0.0314 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 3.4242 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 -3.4506 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 2.5403 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 1.3251 -2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 2.9894 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -2.9880 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -1.3281 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 0.0568 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 -0.0699 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 0.9055 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 -0.8758 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 -0.0029 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.2379 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 2.8460 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -2.9158 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 1.3071 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.2779 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 3.4167 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 2.5965 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 2.6287 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 1.2390 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 2.2798 -2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2043 0.5387 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 4.4883 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -4.5192 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 3.7228 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -3.7048 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 0.9449 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 0.0885 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 -0.8447 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -2.9984 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 49 1 0 0 0 0
4 25 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoic acid
4.2 InChI
InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
4.3 InChIKey
YCXXXPZNQXXRIG-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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)
