3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-1.8329 -0.9502 0.3751 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 -1.9175 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 -1.8102 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 -2.4845 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 -2.0866 -2.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 2.1639 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -0.3047 0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -0.0542 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 0.7476 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 2.0840 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 0.4244 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 2.4623 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -0.8293 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 3.0971 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -0.8621 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 1.4375 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -0.1797 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 2.7738 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 -0.9978 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -0.2767 -0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8407 0.1112 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 2.9479 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.4567 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 -1.6938 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 1.1529 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 -3.6036 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 1.1051 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 3.2603 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 1.6456 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -1.1834 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 -0.0341 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 4.1427 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 1.2011 -3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 0.8675 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -0.2500 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 3.5627 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -1.3427 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -1.6692 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -1.0951 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 0.3725 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 1.1462 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 0.0529 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 2.1741 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 3.2172 3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 3.8322 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 -0.8216 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8394 -1.6811 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -2.8174 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 -3.2610 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4865 -4.0431 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -4.3825 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 0.6978 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 2.1148 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0640 0.4761 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 -3.3918 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 55 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 22 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-acetamido-3-[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl]sulfanylpropanoic acid
4.2 InChI
InChI=1S/C19H28N2O5S/c1-5-15-9-7-8-13(3)18(15)21(12-26-6-2)17(23)11-27-10-16(19(24)25)20-14(4)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
4.3 InChIKey
GHLGULDIYITSCS-INIZCTEOSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)CSCC(C(=O)O)NC(=O)C)C
4.5 Isomeric SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)CSC[C@@H](C(=O)O)NC(=O)C)C
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)
