3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.3524 -0.4887 -0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.9777 -2.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -3.6918 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -3.8525 0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 -1.2702 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 0.3477 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 1.5122 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 -0.7144 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 1.1579 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 -0.2084 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 -0.0941 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 2.7751 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -2.0060 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 2.0682 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -1.0002 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 3.6921 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -2.8036 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 3.3418 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5270 -2.3059 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -1.7636 0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7479 -0.8642 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -0.9198 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 0.5681 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -3.1948 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7957 0.9561 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 1.4687 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 2.2793 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 2.7919 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 3.1971 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 0.6255 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 0.7264 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -0.9417 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 3.0513 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 -2.3928 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 1.8132 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 -0.6294 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5677 4.6894 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 -3.8214 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 4.0726 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -2.9453 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -1.7926 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 -1.2606 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -0.8893 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 -1.2062 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 0.2477 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 1.1654 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 2.5947 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 3.5064 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 4.2272 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 -4.6136 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 50 1 0 0 0 0
4 24 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 44 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 30 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 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
4.2 InChI
InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
4.3 InChIKey
SJVFAHZPLIXNDH-QFIPXVFZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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)
