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Loxistatin Acid
CAS: 76684-89-4 | C15H26N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76684-89-4
Molecular Formula:
C15H26N2O5
Molecular Mass:
314.38 g/mol
Names and Synonyms:
Loxistatin Acid
2-Oxiranecarboxylic acid, 3-[[[(1S)-3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, (2S,3S)-
Oxiranecarboxylic acid, 3-[[[3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, [2S-[2α,3β(R*)]]-
Oxiranecarboxylic acid, 3-[[[(1S)-3-methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-, (2S,3S)-
(2S,3S)-3-[[[(1S)-3-Methyl-1-[[(3-methylbutyl)amino]carbonyl]butyl]amino]carbonyl]-2-oxiranecarboxylic acid
Ep 475
E 64c
Ep 475 (enzyme inhibitor)
Loxistatin acid
NSC 694279
Identifiers:
SMILES:
CC(C)CCN=C(O)[C@H](CC(C)C)N=C(O)[C@H]1O[C@@H]1C(=O)O
InChI:
InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/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 | 314.38 g/mol | CAS Common Chemistry |
| 314.38200000000006 g/mol | RDKit | |
| 314.18417193199997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCMSYZJDIQPSDI-SRVKXCTJSA-N | CAS Common Chemistry |
| Name | Loxistatin acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.01 Ų | RDKit |
| LogP | 2.2121999999999997 | RDKit |
| Molar Refractivity | 83.98940000000006 | RDKit |
