3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-2.2362 0.1663 -0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 -3.6177 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.1382 1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -3.9379 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -1.0233 -0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 0.9236 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -1.6630 0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1228 -1.1272 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 2.1347 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 1.3689 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 0.0295 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.3652 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -0.3163 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 -3.1737 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 1.2129 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 0.8603 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9507 2.5917 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 2.2393 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 3.1048 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -1.4737 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 -1.6356 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 -1.3783 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 2.6143 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 2.8799 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 1.9130 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 0.5025 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 1.9713 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 1.9586 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 -0.1344 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 0.4765 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.9576 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -1.1243 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 0.8247 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 0.1940 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.2657 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 2.6391 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 4.1784 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -4.5955 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 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 14 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
4.2 InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
4.3 InChIKey
ZYJPUMXJBDHSIF-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)O
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=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)
