3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.5872 0.8480 0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 1.6626 2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 4.0286 -1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 4.4538 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 1.7169 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -1.5407 1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -0.1298 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 0.7582 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 -1.3802 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 0.0874 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0406 -1.2247 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 0.5008 2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 2.0393 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 -2.5525 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 0.7026 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 -2.2441 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.4447 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 2.3365 -0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7274 0.0889 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 2.6589 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 -3.5794 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.9974 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -3.4264 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 -1.0590 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -2.0811 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 1.4333 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -0.2159 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -1.3483 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 3.7006 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 -3.3833 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -2.6463 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -3.6468 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 -0.3794 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 -0.2021 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 1.4036 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 2.5519 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3410 -2.6766 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 0.2040 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 -2.1416 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 1.9434 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 1.3249 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 2.5176 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 3.6643 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 -4.5097 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 2.4999 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 -4.2397 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 1.5094 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 0.3755 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -2.0492 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 -0.5832 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -4.1628 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -2.8759 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -4.6487 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 4.9155 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 29 1 0 0 0 0
3 54 1 0 0 0 0
4 29 2 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 47 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 29 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 30 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
4.2 InChI
InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1
4.3 InChIKey
MGHMWKZOLAAOTD-DEOSSOPVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)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)
