3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
2.2858 0.9701 0.2797 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.6402 0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 0.3693 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -1.8775 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 -0.8111 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 -0.6533 0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2656 0.4223 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 0.4754 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -0.5355 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -1.6832 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 -1.0435 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -0.4839 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 1.2591 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 0.2090 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -1.8082 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -2.6701 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -1.3256 0.9562 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0990 -0.3183 1.1653 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6690 -0.8794 -0.4583 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8051 2.3619 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
M ISO 3 17 2 18 2 19 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-4-(trideuteriomethylsulfanyl)butanoic acid
4.2 InChI
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3
4.3 InChIKey
FFEARJCKVFRZRR-OSIBIXDNSA-N
4.4 Canonical SMILES
CSCCC(C(=O)O)N
4.5 Isomeric SMILES
[2H]C([2H])([2H])SCC[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)