3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-2.8263 -0.4450 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 3.1405 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 0.7704 1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 2.1651 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1900 -3.2416 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 0.6431 -0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 -0.8182 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 1.4705 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8634 0.6434 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -0.3977 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 -1.7039 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0059 0.4512 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 -1.5868 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 0.3624 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 2.2898 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -1.6738 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -0.0531 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 -2.6343 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -1.0135 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -2.3041 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 3.9358 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 2.1993 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 1.3093 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 0.1441 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 -2.0328 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 -1.1705 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -2.5916 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 1.0062 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0744 0.2054 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 1.1418 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -0.9632 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 -2.1161 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -2.3315 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 0.2326 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -1.9420 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 0.9451 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -3.6380 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 -0.7441 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 3.2932 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 4.5634 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 4.5824 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 -2.8416 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)/t12-/m0/s1
4.3 InChIKey
NQIFXJSLCUJHBB-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
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)
