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Molecule
D-Arginine, N2-[(1,1-Dimethylethoxy)Carbonyl]-, Hydrochloride (1:1)
CAS: 113712-06-4 · C11H23ClN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113712-06-4
- Molecular Formula
- C11H23ClN4O4
- Molecular Mass
- 310.78 g/mol
Identifiers
CAS Registry Number
113712-06-4
SMILES
CC(C)(C)OC(O)=N[C@H](CCCNC(=N)N)C(=O)O.Cl
InChI Key
HDELGKMVZYHPPB-OGFXRTJISA-N
InChI
InChI=1S/C11H22N4O4.ClH/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H/t7-;/m1./s1
Names and Synonyms
- D-Arginine, N2-[(1,1-Dimethylethoxy)Carbonyl]-, Hydrochloride (1:1) Systematic Name
- D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, hydrochloride (1:1) Synonym
- D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.78 g/mol | CAS Common Chemistry |
| 310.782 g/mol | RDKit | |
| 310.779 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N4O4.ClH/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H/t7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDELGKMVZYHPPB-OGFXRTJISA-N | CAS Common Chemistry |
| Name | D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.01999999999998 Ų | RDKit |
| 141.02 Ų | RDKit | |
| 129.17 Ų | chempirical lib | |
| LogP | 0.853770000000001 | RDKit |
| 0.8538 | RDKit | |
| Molar Refractivity | 78.72440000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 310.140782896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 310.78 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H23ClN4O4.
