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Loxistatin
CAS: 88321-09-9 | C17H30N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88321-09-9
Molecular Formula:
C17H30N2O5
Molecular Mass:
342.44 g/mol
Names and Synonyms:
Loxistatin
2-Oxiranecarboxylic acid, 3-[[[(1S)-3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, ethyl ester, (2S,3S)-
Oxiranecarboxylic acid, 3-[[[3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, ethyl ester, [2S-[2α,3β(R*)]]-
Oxiranecarboxylic acid, 3-[[[(1S)-3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, ethyl ester, (2S,3S)-
EP 453
EST
E 64d
Loxistatin
E 64c ethyl ester
Aloxistatin
EST (pharmaceutical)
NSC 694281
Pepstatin E64d
E64d/pepstatin
Identifiers:
SMILES:
CCOC(=O)[C@H]1O[C@@H]1C(O)=N[C@@H](CC(C)C)C(O)=NCCC(C)C
InChI:
InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
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 | 342.44 g/mol | CAS Common Chemistry |
| 342.4360000000001 g/mol | RDKit | |
| 342.21547205999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRVFFFJZQVENJC-IHRRRGAJSA-N | CAS Common Chemistry |
| Name | Loxistatin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.01 Ų | RDKit |
| LogP | 2.6907000000000005 | RDKit |
| Molar Refractivity | 92.98660000000005 | RDKit |
