3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.1016 -0.3152 0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -0.6151 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -2.5722 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 -1.9550 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 2.6818 -2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 2.6799 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -0.2085 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 -0.3648 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 0.9892 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -1.3121 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 0.8264 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -0.5855 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.4927 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 2.2460 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -2.6955 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 1.9278 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2508 -1.2434 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 3.3554 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -3.3580 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 3.1981 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 -2.6391 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 -0.3996 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 -0.2375 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1775 0.6529 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -1.6568 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 2.0937 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -0.5351 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -1.4864 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 0.2632 2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 2.3720 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -3.2547 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 1.8222 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -0.7024 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 4.3535 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 -4.4429 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 4.0768 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 -3.1766 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 0.1180 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -0.0931 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 0.2643 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2732 0.6437 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 -3.4801 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 3.6161 -2.0706 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 42 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 43 1 0 0 0 0
6 26 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 39 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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioic acid
4.2 InChI
InChI=1S/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(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,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1
4.3 InChIKey
KSDTXRUIZMTBNV-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)O)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC(=O)O)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)
