3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.3840 -0.4745 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -1.0263 2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -2.4677 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 -2.7746 -0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6484 1.9907 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 -1.0116 0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 2.6789 -1.5513 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 0.1382 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 1.4208 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -0.8483 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 1.1914 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 -0.2009 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -0.2762 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 2.6776 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -2.1948 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 2.2229 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 -0.9040 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 3.7166 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 -2.9031 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 3.4913 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -2.2641 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -1.4073 0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9936 -0.1914 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 -0.8552 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 0.6994 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -2.2664 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 1.8386 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 0.2648 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 0.4996 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 -1.2099 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 2.8571 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 -2.6909 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 2.0651 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -0.4241 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 4.7125 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -3.9610 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 4.3159 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -2.8361 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 -2.0412 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 0.4064 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 -0.5479 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -0.8263 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 1.1224 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3777 0.1312 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -3.0429 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 2.5290 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 3.4837 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 26 1 0 0 0 0
3 45 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 27 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 29 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 21 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 23 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
4.2 InChI
InChI=1S/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t17-/m0/s1
4.3 InChIKey
IZKGGDFLLNVXNZ-KRWDZBQOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CCC(=O)N)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCC(=O)N)C(=O)O
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)
