3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
0.4381 0.5920 1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -2.5044 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -4.0001 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -0.5275 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 2.0185 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 1.5125 -1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -0.4480 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 2.8948 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -1.7072 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3580 1.8251 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3049 -2.0015 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 2.2792 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.6042 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 -0.9255 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.1971 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -2.8502 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -1.0235 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 0.1396 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 0.7725 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -0.0297 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.1334 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 1.0488 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 -1.6557 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 1.6260 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7354 -2.9670 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 -2.1248 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 2.5824 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 3.1676 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 -0.3599 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 1.5741 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 0.3221 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 3.7346 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2134 3.1479 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -1.8585 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 0.2148 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 -0.1069 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 1.9711 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -3.2716 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -0.7922 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 1.7996 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
4.2 InChI
InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1
4.3 InChIKey
YSWHPLCDIMUKFE-QWRGUYRKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O
4.5 Isomeric SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)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)
