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L-Leucinamide, N-Acetyl-L-Leucyl-N-[(1S)-4-[(Aminoiminomethyl)Amino]-1-Formylbutyl]-, Sulfate (2:1)
CAS: 103476-89-7 | C20H40N6O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103476-89-7
Molecular Formula:
C20H40N6O8S
Molecular Mass:
524.64 g/mol
Names and Synonyms:
L-Leucinamide, N-Acetyl-L-Leucyl-N-[(1S)-4-[(Aminoiminomethyl)Amino]-1-Formylbutyl]-, Sulfate (2:1)
L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-formylbutyl]-, sulfate (2:1)
L-Leucinamide, N-acetyl-L-leucyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-, (S)-, sulfate (2:1)
Leupeptin hemisulfate
Identifiers:
SMILES:
CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C=O)CCCNC(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C20H38N6O4.H2O4S/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/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 | 524.64 g/mol | CAS Common Chemistry |
| 524.6410000000002 g/mol | RDKit | |
| 524.26283324 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H38N6O4.H2O4S/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t15-,16-,17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IBDASEYBOOUHFZ-FRKSIBALSA-N | CAS Common Chemistry |
| Name | L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-formylbutyl]-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 251.33999999999997 Ų | RDKit |
| LogP | 1.883170000000003 | RDKit |
| Molar Refractivity | 135.53160000000014 | RDKit |
