3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-3.0995 -0.4361 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 3.0798 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 -0.1030 -1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 3.6915 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 0.8673 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 0.6940 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 1.5669 -0.5626 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1807 -1.2678 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.4096 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 -0.3990 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -0.4350 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9171 -1.7559 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -2.4478 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 0.0912 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 2.8852 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -1.7838 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 0.2550 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -2.5320 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.4932 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -1.8868 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -0.2520 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 1.2012 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 1.8136 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 1.3408 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 -0.1282 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 0.9373 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 0.5434 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 -0.9447 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -0.2510 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -2.4019 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 -2.3134 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 -0.9090 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -2.2098 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 -3.2423 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -2.8713 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 -2.2955 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 1.3397 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 -3.6170 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2129 0.0091 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 -2.4694 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 3.9271 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 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 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
4.2 InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
4.3 InChIKey
MCODLPJUFHPVQP-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCC1=CC=CC=C1)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@H](CCC1=CC=CC=C1)C(=O)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)
