3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
1.9368 -0.5549 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 -2.6640 -1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -3.8115 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -1.6459 2.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -1.5029 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 1.6743 -0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 2.5476 1.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 3.4944 -1.0198 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 -1.3240 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -2.2317 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8352 -0.2356 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 0.6522 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -3.0023 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -1.2708 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 -0.2410 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 0.5414 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 2.5050 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 -0.1240 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 1.9340 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0020 0.6031 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 2.6610 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 1.9955 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 -1.9403 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0707 -0.8465 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 -2.9767 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 0.3865 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -0.6913 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 0.0342 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 1.1239 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -1.1176 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -1.1670 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 0.3449 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -3.1497 -2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1307 -1.2087 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 2.4638 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 0.0850 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 3.7452 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 2.5617 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6305 3.2485 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 1.8902 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 4.1544 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 3.5922 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 17 2 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 17 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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 28 1 0 0 0 0
12 29 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 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
22 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChI
InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1
4.3 InChIKey
SJSSFUMSAFMFNM-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CCCN=C(N)N)C(=O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)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)
