3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-5.2624 2.4757 -0.1035 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 -0.4786 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -1.0199 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -2.1932 -1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -2.4416 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 -0.8622 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 -0.0152 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 1.3115 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 -0.9720 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 1.1297 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.2714 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1348 -0.3867 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 2.5648 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -2.3385 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 2.2063 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 -0.9405 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 3.6494 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -3.0123 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 3.4717 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -2.3203 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.1834 0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2025 0.0688 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -0.8080 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 1.0251 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -1.9812 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 3.3222 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 0.0287 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -1.3535 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 0.3718 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 2.7073 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -2.8759 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 2.0855 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.4198 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 4.6438 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 -4.0847 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 4.3311 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -2.8663 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4693 -1.8513 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -0.2512 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 0.5952 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 -0.6530 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 0.5268 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 1.3664 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -2.7307 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 2.6993 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6862 4.2550 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0716 3.5613 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 44 1 0 0 0 0
5 25 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 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 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid
4.2 InChI
InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
4.3 InChIKey
BUBGAUHBELNDEW-SFHVURJKSA-N
4.4 Canonical SMILES
CSCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
CSCC[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)
