3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.0953 -0.3180 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8922 -0.7826 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 -2.1737 -0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -2.5827 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 2.4956 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -0.2603 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 2.7881 1.9827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -0.2912 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 1.0660 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 -1.2375 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 0.9068 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -0.5065 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -0.5158 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 2.3237 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 -2.6225 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 2.0121 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -1.1622 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 3.4371 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 -3.2828 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 3.2829 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -2.5598 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -0.4818 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 -0.3556 0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2169 0.5866 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -1.8062 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 2.0406 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 -0.3949 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 -1.5338 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 0.1955 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 2.4474 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 -3.1847 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 1.9092 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.6179 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 4.4358 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 -4.3689 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 4.1646 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -3.0957 2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -0.0859 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.0674 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 0.2833 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 0.5145 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.3922 2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5857 3.7756 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 -3.1163 -0.2930 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 44 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
7 43 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
(2R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
4.2 InChI
InChI=1S/C19H18N2O5/c20-17(22)9-16(18(23)24)21-19(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,(H2,20,22)(H,21,25)(H,23,24)/t16-/m1/s1
4.3 InChIKey
YUGBZNJSGOBFOV-MRXNPFEDSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)N)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(=O)N)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)
