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N-Acetyl-L-Leucyl-N-[(1S)-1-Formyl-3-(Methylthio)Propyl]-L-Leucinamide
CAS: 110115-07-6 | C19H35N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110115-07-6
Molecular Formula:
C19H35N3O4S
Molecular Mass:
401.57 g/mol
Names and Synonyms:
N-Acetyl-L-Leucyl-N-[(1S)-1-Formyl-3-(Methylthio)Propyl]-L-Leucinamide
L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-1-formyl-3-(methylthio)propyl]-
L-Leucinamide, N-acetyl-L-leucyl-N-[1-formyl-3-(methylthio)propyl]-, (S)-
N-Acetyl-L-leucyl-N-[(1S)-1-formyl-3-(methylthio)propyl]-L-leucinamide
SUAM 312
Calpain inhibitor II
CI 2
Calp II
ALLM
Identifiers:
SMILES:
CSCC[C@@H](C=O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(C)O
InChI:
InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/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 | 401.57 g/mol | CAS Common Chemistry |
| 401.57300000000015 g/mol | RDKit | |
| 401.2348276 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJWLAIMXRBDUMH-ULQDDVLXSA-N | CAS Common Chemistry |
| Name | N-Acetyl-L-leucyl-N-[(1S)-1-formyl-3-(methylthio)propyl]-L-leucinamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.84 Ų | RDKit |
| LogP | 4.025800000000002 | RDKit |
| Molar Refractivity | 115.2024000000001 | RDKit |
