3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-6.6556 0.4426 -0.7611 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 0.7953 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.9840 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 0.8019 2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 2.0845 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -1.3065 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -0.7182 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -2.7453 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -0.2719 0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3715 1.6558 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -0.0927 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -0.5337 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 -3.4379 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -3.0581 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 0.9985 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 1.5772 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 3.0749 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4350 1.1928 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -0.3984 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 0.3779 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5926 -0.2338 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 0.5425 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 0.2366 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -1.4557 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 0.1302 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 -3.1319 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 -1.0655 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 -3.1907 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -3.1647 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -4.5258 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -2.8067 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -2.5133 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -4.1282 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5799 2.4097 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 0.6705 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 1.6384 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 3.7896 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 3.1173 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 3.4086 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 1.9792 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 0.9635 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9991 0.3105 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 -0.7634 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 0.6438 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -0.4752 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 0.9143 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 1.6244 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid
4.2 InChI
InChI=1S/C17H24ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,20,21)/t14-/m1/s1
4.3 InChIKey
GQWRBNJRKSPGTF-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)N(CC(C1=CC=C(C=C1)Cl)C(=O)O)C(=O)OC(C)(C)C
4.5 Isomeric SMILES
CC(C)N(C[C@H](C1=CC=C(C=C1)Cl)C(=O)O)C(=O)OC(C)(C)C
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)
