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Molecule
D-Arginine, N2-[(1,1-Dimethylethoxy)Carbonyl]-, Monohydrochloride, Monohydrate
CAS: 204070-00-8 · C11H25ClN4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 204070-00-8
- Molecular Formula
- C11H25ClN4O5
- Molecular Mass
- 328.80 g/mol
Identifiers
CAS Registry Number
204070-00-8
SMILES
CC(C)(C)OC(O)=N[C@H](CCCNC(=N)N)C(=O)O.Cl.O
InChI Key
OVXLPYFDJUFEHQ-XCUBXKJBSA-N
InChI
InChI=1S/C11H22N4O4.ClH.H2O/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;1H2/t7-;;/m1../s1
Names and Synonyms
- D-Arginine, N2-[(1,1-Dimethylethoxy)Carbonyl]-, Monohydrochloride, Monohydrate Synonym
- D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, monohydrochloride, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.80 g/mol | CAS Common Chemistry |
| 328.797 g/mol | RDKit | |
| 328.794 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)N.O | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N4O4.ClH.H2O/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;1H2/t7-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVXLPYFDJUFEHQ-XCUBXKJBSA-N | CAS Common Chemistry |
| Name | D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, monohydrochloride, monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 172.51999999999998 Ų | RDKit |
| 172.52 Ų | RDKit | |
| LogP | 0.029070000000001595 | RDKit |
| 0.0291 | RDKit | |
| Molar Refractivity | 82.33820000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 328.15134758 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 328.80 g/mol. Edit any field — others recompute live.
