3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
-2.2272 -2.3182 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 0.0829 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -1.2003 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -0.2694 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 0.9056 0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 1.7408 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 0.4009 0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9046 -0.6303 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 0.4264 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 1.0492 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -0.1877 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 0.2094 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -0.4336 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -0.6059 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 1.1623 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 1.8758 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 1.2769 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 2.4252 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 1.7903 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 -2.3524 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -1.9931 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetic acid
4.2 InChI
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
4.3 InChIKey
ZUKPVRWZDMRIEO-VKHMYHEASA-N
4.4 Canonical SMILES
C(C(C(=O)NCC(=O)O)N)S
4.5 Isomeric SMILES
C([C@@H](C(=O)NCC(=O)O)N)S
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)