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Actinonin
CAS: 13434-13-4 | C19H35N3O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13434-13-4
Molecular Formula:
C19H35N3O5
Molecular Mass:
385.51 g/mol
Names and Synonyms:
Actinonin
Butanediamide, N4-hydroxy-N1-[(1S)-1-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentyl-, (2R)-
Actinonine
Octanohydroxamic acid, 3-[[1-[[2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamoyl]-
Butanediamide, N4-hydroxy-N1-[1-[[2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentyl-, stereoisomer
(2R)-N4-Hydroxy-N1-[(1S)-1-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentylbutanediamide
Actinonin
(-)-Actinonin
Ro 06-1467
CONA 57
Identifiers:
SMILES:
CCCCC[C@H](CC(O)=NO)C(O)=N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChI:
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Key Properties
Melting Point
148-149 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.51 g/mol | CAS Common Chemistry |
| 385.5050000000002 g/mol | RDKit | |
| 385.25767122 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Actinonin | CAS Common Chemistry |
| Canonical SMILES | O=C(NO)CC(C(=O)NC(C(=O)N1CCCC1CO)C(C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJLATMLVMSFZBN-VYDXJSESSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Actinonin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.95000000000002 Ų | RDKit |
| LogP | 2.8831000000000007 | RDKit |
| Molar Refractivity | 104.60990000000007 | RDKit |
