3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.1803 -0.0398 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 2.3223 -0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -0.0152 2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 0.9437 -2.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 0.1588 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -0.2349 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -1.3292 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 1.0079 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -0.7760 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 0.6579 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 -0.1737 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 -1.1317 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 -1.2093 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -2.6933 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 2.3250 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 0.2580 -0.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4775 -1.5893 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 1.6312 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -3.5124 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 3.3054 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -2.9658 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 2.9621 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2814 -0.5186 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8893 -0.5952 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 0.0309 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 1.1811 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.3789 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 0.6792 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -1.0934 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 -1.6164 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 -1.7586 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 -2.2712 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 -3.1199 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 2.5941 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 0.7306 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -1.1824 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 1.3815 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 -4.5861 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 4.3469 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -3.6235 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 3.7428 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 0.1721 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2946 0.5692 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 -0.7923 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3293 -0.8401 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3051 -1.0344 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 0.4904 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 -0.7904 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 2.8990 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
2 49 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
5 42 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 27 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 26 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid
4.2 InChI
InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1
4.3 InChIKey
CBPJQFCAFFNICX-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
CC(C)C[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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)
