3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
4.1132 1.6665 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 -3.9674 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 -1.7233 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 3.9480 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.3609 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 -2.0999 1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -0.4440 2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 2.0585 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -0.5269 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 0.5335 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -0.5556 -1.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5064 0.6126 -1.2184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3626 -0.5194 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 0.6117 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -0.5108 -3.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 0.6372 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 0.3961 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -1.8689 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -0.3933 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 1.8590 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 0.7772 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 -2.6269 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 -0.8270 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 2.6021 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -1.4946 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 1.5520 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 0.3825 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 -1.3803 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 -0.2863 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 1.4746 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -0.4279 -4.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -1.4647 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 0.5789 -4.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.5929 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 1.3501 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -0.0345 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -1.8617 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 -2.4241 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 0.0508 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -1.3283 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 2.4413 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 1.8192 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 1.9182 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -4.4477 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 -2.0095 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 4.4179 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 43 1 0 0 0 0
2 22 1 0 0 0 0
2 44 1 0 0 0 0
3 23 1 0 0 0 0
3 45 1 0 0 0 0
4 24 1 0 0 0 0
4 46 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 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
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
4.2 InChI
InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1
4.3 InChIKey
FCKYPQBAHLOOJQ-NXEZZACHSA-N
4.4 Canonical SMILES
C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
4.5 Isomeric SMILES
C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=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)
