3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.6228 1.0703 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 2.3443 -2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 3.2194 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 2.2945 1.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -1.5415 -0.8861 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 1.5977 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 1.1585 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 -0.0783 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 2.1633 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2618 -1.2797 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 -2.1812 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 -0.2702 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 -1.6878 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -3.4758 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 2.6277 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 -2.9799 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -3.8585 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 1.7104 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8467 1.1070 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 0.3638 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 1.0445 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 -0.9990 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6841 0.3537 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -1.6897 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 -1.0134 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 0.9039 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 1.6521 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 3.0554 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 0.3810 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 -1.9519 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -1.0208 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 1.0748 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -4.1605 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 -3.3002 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -4.8574 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 2.1488 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 0.6475 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 2.6629 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 2.1089 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -1.5362 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3090 0.8800 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2009 -2.7544 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 -1.5514 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
4.2 InChI
InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1
4.3 InChIKey
AHYFYYVVAXRMKB-KRWDZBQOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)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)
