3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
0.3930 1.3242 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 3.3029 0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 3.0969 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -1.2149 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -2.0341 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 0.8040 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 -1.9575 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 0.5232 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -3.1097 -0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 1.1057 0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0081 0.2589 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 0.6896 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 0.5459 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 0.3632 0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4512 0.9411 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 -1.1535 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 2.5850 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -1.0799 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 -1.8485 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 -3.1425 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 0.9164 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 0.7118 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 0.2257 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 0.0321 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 1.7159 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 1.1778 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -0.4924 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 1.0252 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 0.5461 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -1.7422 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -1.5337 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4187 1.4875 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 -0.0487 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -3.9822 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 4.2492 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 -2.1510 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
16 19 2 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
4.2 InChI
InChI=1S/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
4.3 InChIKey
PXVCMZCJAUJLJP-YUMQZZPRSA-N
4.4 Canonical SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
4.5 Isomeric SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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)
