3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-2.0847 0.2506 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 1.5826 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 -3.9501 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 0.9277 2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2887 1.0138 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 3.1705 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -0.2180 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 1.4555 0.7699 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -5.2132 0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 -0.2630 0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2078 -1.4801 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 -2.8171 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 1.0278 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 -4.0226 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 0.3732 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 2.6260 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 0.8227 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 0.6026 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 1.5508 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 -0.5477 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1840 2.3193 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0324 1.3461 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 -0.7522 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 0.1948 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -0.2980 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 -1.4343 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 -1.4370 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -2.8722 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -2.9005 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -0.5975 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 0.9084 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 3.3605 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 3.0311 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 1.8963 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 0.3550 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 -5.2497 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 -6.1024 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 2.4502 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -1.2928 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 2.0831 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 -1.6491 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7052 0.0353 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 0.8403 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 21 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
4.2 InChI
InChI=1S/C15H19N3O6/c16-12(19)7-6-11(14(22)17-8-13(20)21)18-15(23)24-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,19)(H,17,22)(H,18,23)(H,20,21)/t11-/m0/s1
4.3 InChIKey
SOUXAAOTONMPRY-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CCC(=O)N)C(=O)NCC(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=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)
