3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-1.4058 0.1132 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 -2.4612 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -3.2900 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 3.9612 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 1.7355 0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 0.5631 -2.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 0.8329 -1.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5378 1.1588 -0.6416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4903 -0.3666 -0.9973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4344 -0.0677 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.4578 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 -1.3218 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -0.6559 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -0.6642 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -0.0437 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 -2.4674 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 3.0905 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 -1.2375 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 -0.8373 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 3.4161 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 1.7124 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 1.9255 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -0.7997 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 0.1398 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 -0.2311 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -2.3930 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -1.7004 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 1.1027 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 1.3786 -3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 0.4203 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 0.3602 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -1.2546 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 0.0034 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.9968 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 -0.6368 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.2509 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -2.2636 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 -1.8998 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 -0.4643 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4885 -0.7345 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 2.9425 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4525 4.4984 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 3.0564 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 -3.2150 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4R,5S)-5-acetamido-4-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
4.2 InChI
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(13(12)15)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
4.3 InChIKey
MKPOADZCFCZMRW-YNEHKIRRSA-N
4.4 Canonical SMILES
CCC(CC)OC1C=C(CC(C1N)NC(=O)C)C(=O)O
4.5 Isomeric SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N)NC(=O)C)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)
