3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 18 0 1 0 0 0 0 0999 V2000
1.8673 1.4740 -1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 0.7071 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 0.7410 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -0.2347 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -1.7797 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -0.6649 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -0.7970 -0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9609 -0.0832 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 0.5241 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 0.1132 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -1.6486 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -0.0337 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -1.1268 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -0.7486 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 0.8967 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 -1.9245 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -2.6805 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 2.3275 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 0.8235 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 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 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-aminopentanedioic acid
4.2 InChI
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
4.3 InChIKey
WHUUTDBJXJRKMK-VKHMYHEASA-N
4.4 Canonical SMILES
C(CC(=O)O)C(C(=O)O)N
4.5 Isomeric SMILES
C(CC(=O)O)[C@@H](C(=O)O)N
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)