3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-5.2418 2.4742 -0.8278 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.3438 1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -0.6562 2.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 -2.3870 -1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -2.4986 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -0.7987 0.3000 N 1 0 0 0 0 0 0 0 0 0 0 0
2.3515 0.1478 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -0.9532 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 1.3628 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -0.4238 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 0.9971 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 -0.1237 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -2.2985 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 2.6745 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 -1.2449 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 1.9465 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -3.1255 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 3.6308 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 -2.6040 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 3.2703 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -1.0931 0.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2698 0.1883 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 -0.6055 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 0.9757 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8488 -2.0409 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 3.5297 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 0.2852 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 0.7289 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 -1.0136 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8067 -2.7044 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 2.9581 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -0.8567 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 1.6840 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -4.1852 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 4.6672 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -3.2673 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 4.0324 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 -1.6380 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 0.8151 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 -0.0884 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 -0.7175 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 1.2452 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.3746 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 -3.0166 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 3.1365 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 3.6227 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 4.5272 0.1494 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
M ISO 1 6 15
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-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/i21+1
4.3 InChIKey
BUBGAUHBELNDEW-STBUMTBBSA-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)[15NH]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)
