3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
0.7008 1.5455 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -2.0175 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 -3.2624 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 -2.3254 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 0.1950 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 3.5293 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 -0.1201 -0.8033 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2751 0.1953 -1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 0.3238 0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -0.8353 1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0537 -0.5680 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 2.2538 -0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9401 -0.4942 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 2.4626 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 1.3195 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -0.1841 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 1.1849 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -2.1692 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 0.3805 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 0.8096 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 -0.7990 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 -0.3699 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 -1.1741 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4542 0.1195 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 -0.8788 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 0.3752 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 -1.3587 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 1.8564 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 0.2804 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -1.4427 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 2.8938 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 3.1991 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 0.0966 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -0.9712 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4279 0.7748 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 4.1949 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 3.4010 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.6628 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 1.4270 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 -1.4207 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -0.6514 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -2.8796 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 -2.4286 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 0.0667 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 0.3827 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6967 0.3036 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1466 0.5046 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 16 1 0 0 0 0
7 24 2 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 13 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 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
4.2 InChI
InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1
4.3 InChIKey
JXNRXNCCROJZFB-RYUDHWBXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O
4.5 Isomeric SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=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)
