3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-0.9001 1.7021 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 1.3162 1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 1.8222 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 0.8446 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 -0.0047 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 2.8976 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -1.6713 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 -2.8755 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -0.2740 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9145 1.6078 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4702 0.9337 0.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4448 1.8130 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 0.7779 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 -2.9355 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -2.8438 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 0.5221 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 0.8265 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -0.1327 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 0.0179 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2563 -1.3247 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 -1.1741 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 -1.8453 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -1.8467 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -1.6698 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 -3.7838 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -0.2394 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 0.9953 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -0.0707 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 2.4760 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 2.3436 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 -0.3202 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 -2.9357 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -2.0963 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -3.8568 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -2.1831 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -2.5681 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -3.8456 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 2.7451 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 3.3749 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 1.1867 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 0.2636 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 0.5351 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -1.8478 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 -1.5785 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 2.5233 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 -2.7733 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
4.2 InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
4.3 InChIKey
VGGGPCQERPFHOB-RDBSUJKOSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
4.5 Isomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
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)
