3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.3594 -0.4556 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -1.0588 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -3.6628 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -3.9170 0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -1.2704 0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 0.4330 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 -0.6147 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 1.5529 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.1396 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 1.1903 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1011 -0.0758 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -1.8675 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 2.7870 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 -0.9245 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 2.0627 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 -2.6580 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 3.6655 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 -2.1915 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 3.3066 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -1.8093 0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7458 -0.9145 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 -0.9416 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 0.4974 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -3.2220 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 1.4502 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 0.8149 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 2.7547 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 2.1194 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 3.0892 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 0.7769 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.9371 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 0.7151 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -2.2299 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 3.0695 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.5774 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 1.8008 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 -3.6458 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 4.6393 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -2.8248 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 4.0074 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 -1.8905 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -0.8886 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -1.3490 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -1.1549 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 1.2021 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5613 0.0658 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 3.5095 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 2.3799 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 4.1047 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -4.5770 1.4892 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
(2R)-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-/m1/s1
4.3 InChIKey
SJVFAHZPLIXNDH-JOCHJYFZSA-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)
