3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 1 0 0 0 0 0999 V2000
1.9932 0.7781 -0.6199 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 1.6516 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 0.2123 -0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 -1.8997 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 -0.5857 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7989 -0.5848 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.4406 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -0.0123 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -0.3945 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -0.4655 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -1.5265 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -2.6131 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -1.9200 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 -0.2470 1.4958 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5307 -0.9252 0.1427 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9228 0.6734 0.7988 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7950 2.2976 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
M ISO 3 14 2 15 2 16 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-amino-3-(trideuteriomethylsulfanyl)propanoic acid
4.2 InChI
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/i1D3
4.3 InChIKey
IDIDJDIHTAOVLG-SRQSVDBESA-N
4.4 Canonical SMILES
CSCC(C(=O)O)N
4.5 Isomeric SMILES
[2H]C([2H])([2H])SC[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)