3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
-0.5348 1.0227 1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -1.4200 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -0.0263 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 0.2573 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -0.1694 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 0.0217 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 0.4407 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 -0.6251 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 0.7488 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -0.2505 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 0.2928 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 -1.2388 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 1.0912 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -0.4117 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 -0.1893 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 -1.7024 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 -0.4749 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 -0.2552 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 1.6606 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 0.9662 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -2.0528 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(butanoylamino)acetic acid
4.2 InChI
InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
4.3 InChIKey
WPSSBBPLVMTKRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)NCC(=O)O
4.5 Isomeric SMILES
-
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)