3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.6172 -1.0745 -0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -2.3296 2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -3.2099 0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -2.2991 -1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 1.5535 0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 -1.5989 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -1.1547 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.0840 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 -2.1634 -0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2519 1.2820 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 2.1875 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1144 0.2819 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 1.6840 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 3.4801 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -2.6236 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 2.9741 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 3.8567 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -1.7140 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 -1.1134 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -0.3707 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 0.9917 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 -1.0514 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 1.6824 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.3606 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 1.0062 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.6438 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -0.9030 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 -3.0565 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 -0.3653 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7192 1.9676 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 1.0139 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 -1.0757 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 4.1680 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 3.2897 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 4.8540 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -0.6547 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -2.1556 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -2.6397 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 1.5288 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 -2.1156 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 2.7469 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 -0.8868 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 1.5441 1.6641 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
(2R)-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-/m1/s1
4.3 InChIKey
AHYFYYVVAXRMKB-QGZVFWFLSA-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)
