3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
-1.0364 -1.7763 1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 -0.2598 -1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 4.1739 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 3.5422 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -0.7957 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 0.0186 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 0.4479 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3977 -0.8136 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 1.3791 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -1.9811 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 0.3057 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -1.9693 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 0.1885 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 2.6360 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 -3.2135 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 1.3435 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -0.3143 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 3.4766 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -0.7010 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -1.5530 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.2080 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -1.9202 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -0.5751 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 -1.4312 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.9588 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7178 0.8501 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 1.6593 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 -2.8687 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 -2.0657 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 1.2588 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1876 0.3206 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -1.8855 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 -1.0832 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 0.1436 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0006 -0.7515 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 3.2569 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 2.3649 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -0.1462 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9094 -3.3060 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 -3.1632 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7254 -4.1163 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2150 1.3916 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 1.2175 -4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 2.2981 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0260 -1.9452 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.4858 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 4.7224 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 -2.5872 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -0.1886 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 -1.7158 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 17 2 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-benzamido-5-(dipropylamino)-5-oxopentanoic acid
4.2 InChI
InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
4.3 InChIKey
DGMKFQYCZXERLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1
4.5 Isomeric SMILES
-
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)
