3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
1.3469 -0.2758 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 -0.4766 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -1.0735 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 0.7400 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -6.3830 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 0.3026 1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -5.8125 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 4.7472 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -0.1200 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 -1.3662 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 -1.5833 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7871 0.8084 -0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3662 -3.0306 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 2.0884 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 -0.5882 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -4.0767 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 2.7979 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 0.1725 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 2.4868 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 3.7642 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 -0.4424 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 -5.4894 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 3.1419 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 4.4194 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 4.1082 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4138 0.4361 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 0.2708 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 1.0316 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 -0.6434 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3243 0.8784 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9184 -0.7968 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2440 -0.0359 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -1.3582 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 1.0543 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -3.1277 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -3.2587 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 2.7773 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 1.8549 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 -0.4781 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -4.0449 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -3.8563 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -1.8838 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 1.7379 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 4.0131 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 2.8925 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 5.1705 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 1.4650 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 0.2346 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1838 -1.4413 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -7.3000 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 1.7457 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -1.2433 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 4.4059 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5775 1.4704 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 -1.5091 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2136 -0.1555 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 49 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChI
InChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18-/m0/s1
4.3 InChIKey
XLUMOZQZGPJGTL-ROUUACIJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)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)
