3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-1.2948 -0.7564 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 0.6074 -1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 -0.1558 -1.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 4.1789 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6274 1.2712 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9527 2.3550 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -0.3948 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 -2.1401 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3200 -0.8694 -0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -1.6475 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1014 -2.8020 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 -3.3304 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0061 -1.4627 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -4.3652 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -2.7836 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 -2.0926 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 0.6336 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -4.8535 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -3.2719 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 -4.3069 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -0.9417 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 1.8151 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 2.9019 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1384 0.1630 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 4.0858 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 5.2527 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 1.3729 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 6.1183 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 5.4187 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 -1.8511 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -2.4988 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -3.6311 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -0.2519 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 -2.6925 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -4.7975 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -1.9772 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 -1.9597 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -3.0372 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 -5.6588 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -2.8462 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 -4.6869 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.7665 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 -1.5558 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 2.9202 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 0.4784 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 -0.2691 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 5.4626 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 7.1259 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 5.6493 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7418 2.0705 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 50 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[2-[[(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
4.2 InChI
InChI=1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1
4.3 InChIKey
ZDLZKMDMBBMJLI-FDMDGMSGSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C=CC2=CC=CO2
4.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)/C=C/C2=CC=CO2
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)
