3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.0996 -0.3164 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9048 -0.6150 2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -1.9515 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -2.5424 -0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 2.6159 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 -0.2186 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 2.7532 -2.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -0.3576 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -1.3089 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 0.9945 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -0.5860 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 0.8272 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -0.4871 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -2.6926 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 2.2534 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 -1.2479 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 1.9261 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -3.3591 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 3.3604 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -2.6438 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 3.1985 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.4031 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 -0.2514 0.0191 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1955 0.6508 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -1.6966 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 2.0980 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -0.5227 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 0.2715 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -1.4793 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -3.2489 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 2.3829 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -0.7097 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 1.8172 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -4.4442 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 4.3600 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 -3.1845 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 4.0754 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 0.0933 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 -0.1017 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 0.6291 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.2703 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 2.3048 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 3.7243 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5015 -2.8820 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 44 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
7 43 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 27 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 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
4.2 InChI
InChI=1S/C19H18N2O5/c20-17(22)9-16(18(23)24)21-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,20,22)(H,21,25)(H,23,24)/t16-/m0/s1
4.3 InChIKey
YUGBZNJSGOBFOV-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)N)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC(=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)
