3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
0.2307 0.0091 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 0.0802 -2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 2.0911 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 1.6307 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.0148 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -0.0090 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 1.1696 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -1.1877 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 0.7135 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 -0.7328 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 0.0289 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 2.5217 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 -2.5401 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 1.6141 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 -1.6343 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -1.2585 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 0.0361 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7141 3.4288 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -3.4480 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 2.9795 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -2.9995 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -2.5151 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -1.3545 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 0.0387 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 1.3229 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -0.0355 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 0.9362 -2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -0.8443 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 2.8728 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 -2.8907 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 1.2826 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 -1.3035 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -1.2377 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1126 0.0695 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 4.4955 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -4.5149 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 3.7045 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -3.7252 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 0.0235 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 -3.4056 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -2.4583 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -2.6615 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -1.4092 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -2.2534 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 -0.4937 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 2.8944 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 25 1 0 0 0 0
3 46 1 0 0 0 0
4 25 2 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
5 39 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 25 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
4.2 InChI
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1
4.3 InChIKey
UGNIYGNGCNXHTR-GOSISDBHSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
CC(C)[C@H](C(=O)O)NC(=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)
