3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.5543 -0.1973 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -0.3646 2.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 1.1588 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 0.7644 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -0.1935 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -0.1703 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 1.1149 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -1.2263 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 0.8215 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 -0.6149 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -0.2561 2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 2.4222 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 -2.6049 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 1.8414 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.3848 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 3.4495 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 -3.3801 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 3.1621 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -2.7761 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -0.2614 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 -0.2358 0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5700 -1.6735 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 0.6047 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 -0.2542 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 0.5725 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -1.2010 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 2.6487 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -3.0754 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 1.6354 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -0.9330 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 4.4846 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -4.4640 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 3.9787 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -3.4004 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 0.2032 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -0.1228 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -2.1339 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -2.2825 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -1.7237 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 1.6869 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 40 1 0 0 0 0
4 23 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 36 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 24 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 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
4.2 InChI
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m1/s1
4.3 InChIKey
QWXZOFZKSQXPDC-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
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)
