3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
2.0119 0.4394 0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3841 -2.7405 0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 -3.0094 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -0.6370 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -0.1968 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 1.4202 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -0.1026 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -0.7746 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6719 2.2316 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 1.6428 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1429 1.9456 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 0.5319 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -2.2733 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -0.1758 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 1.3287 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 1.2515 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -0.8817 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -0.2684 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4615 -0.6258 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -0.6821 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 3.2989 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 2.1681 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 1.9306 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 1.4340 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 2.6859 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.0132 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 1.8161 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 1.4045 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 3.0107 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 0.1242 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 2.2181 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 1.6641 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 0.7696 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 0.7069 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 2.2484 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.3608 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.3711 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 -0.8661 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -1.5336 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -3.7080 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChI
InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
4.3 InChIKey
PUQVQDMFCAGQQB-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C(=O)O)NC(=O)OC(C)(C)C
4.5 Isomeric SMILES
CC(C)(C)C[C@H](C(=O)O)NC(=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)
