3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.4163 1.0910 1.5205 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -0.5613 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -0.4252 -1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -1.6257 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 -2.5256 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -0.6806 0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -1.2465 0.5523 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0066 -0.6759 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -1.1275 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -1.1475 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -0.1374 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 0.9938 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -1.3672 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 0.7158 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 -0.0632 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 0.3330 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 1.5797 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 1.6550 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 0.8761 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 0.2573 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 1.5040 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7252 1.7352 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 0.8428 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -2.3236 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -0.7674 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 -1.2659 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 0.2942 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 -1.4643 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -2.0365 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 0.6635 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 -0.7260 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -0.1201 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 2.0980 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 2.3244 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 0.9391 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1120 -0.2552 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 1.9594 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5210 2.4667 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 0.7843 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -0.3639 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 40 1 0 0 0 0
4 9 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
4.2 InChI
InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
4.3 InChIKey
ISBOGFMUFMJWEP-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CSC2=CC=CC=C2)C(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSC2=CC=CC=C2)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)
