3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.1579 0.1319 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 -1.9157 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -2.2693 -0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 1.4067 1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -0.3276 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 1.2237 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 0.8051 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -0.2135 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6840 1.8369 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 0.0789 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 -1.5504 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 0.4913 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 0.9021 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 0.3815 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 0.9112 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 -0.6263 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 0.4272 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -1.1103 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 -0.5836 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 1.9924 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 0.4107 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 1.7174 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 0.1901 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 1.0931 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 2.6270 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 2.2881 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 0.4879 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 -0.5038 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 -0.5899 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 -1.0437 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 1.9582 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 0.8288 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 -2.7923 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 1.6971 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 -1.0453 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7531 0.8368 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 -1.8978 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 -0.9608 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 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 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 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 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChI
InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1
4.3 InChIKey
USPFMEKVPDBMCG-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
4.5 Isomeric SMILES
CC(C)C[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
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)
