3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.3983 0.4221 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 3.6740 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 3.5160 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 0.4159 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 1.1455 -0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 1.4844 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9691 0.6914 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 -0.7294 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 2.9768 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2690 -1.0104 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3354 -1.7270 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 0.6399 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -2.3232 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5478 -3.0398 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -0.1050 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 -0.2836 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 -3.3378 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 -1.4888 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 0.7576 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 -1.6551 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 0.5915 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -0.6149 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 1.2777 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 1.1815 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 0.6901 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 1.3149 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 -0.2267 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -1.5057 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 -2.5552 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -3.8298 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -1.0668 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 0.5831 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 -4.3599 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 -2.3049 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 1.7022 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 4.6299 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -2.5941 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 1.4015 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0545 -0.7441 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 9 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 12 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 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
4.2 InChI
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m1/s1
4.3 InChIKey
RRONHWAVOYADJL-OAHLLOKOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2
4.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
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)
