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Molecule
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
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Basic Information
- CAS Registry Number
- 103476-89-7
- Molecular Formula
- C20H40N6O8S
- Molecular Mass
- 524.64 g/mol
Identifiers
CAS Registry Number
103476-89-7
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 Key
IBDASEYBOOUHFZ-FRKSIBALSA-N
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
Names and Synonyms
- L-Leucinamide, N-Acetyl-L-Leucyl-N-[(1S)-4-[(Aminoiminomethyl)Amino]-1-Formylbutyl]-, Sulfate (2:1) Synonym
- L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-formylbutyl]-, sulfate (2:1) Synonym
- L-Leucinamide, N-acetyl-L-leucyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-, (S)-, sulfate (2:1) Synonym
- Leupeptin hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 524.64 g/mol | CAS Common Chemistry |
| 524.6410000000002 g/mol | RDKit | |
| 524.641 g/mol | RDKit | |
| 524.634 g/mol | chempirical lib | |
| 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 |
| 251.34 Ų | RDKit | |
| 271.49 Ų | chempirical lib | |
| LogP | 1.883170000000003 | RDKit |
| 1.8832 | RDKit | |
| Molar Refractivity | 135.53160000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 524.26283324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 524.64 g/mol. Edit any field — others recompute live.
