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Molecule
D-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 201007-86-5 · C15H31ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 201007-86-5
- Molecular Formula
- C15H31ClN2O4
- Molecular Mass
- 338.88 g/mol
Identifiers
CAS Registry Number
201007-86-5
SMILES
CC(C)(C)OC(=O)[C@H](N)CCCCN=C(O)OC(C)(C)C.Cl
InChI Key
TZBPQINFXPIRBX-RFVHGSKJSA-N
InChI
InChI=1S/C15H30N2O4.ClH/c1-14(2,3)20-12(18)11(16)9-7-8-10-17-13(19)21-15(4,5)6;/h11H,7-10,16H2,1-6H3,(H,17,19);1H/t11-;/m1./s1
Names and Synonyms
- D-Lysine, N6-[(1,1-Dimethylethoxy)Carbonyl]-, 1,1-Dimethylethyl Ester, Hydrochloride (1:1) Systematic Name
- D-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- D-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, 1,1-dimethylethyl ester, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.88 g/mol | CAS Common Chemistry |
| 338.87600000000003 g/mol | RDKit | |
| 338.876 g/mol | RDKit | |
| 338.873 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)NCCCCC(N)C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H30N2O4.ClH/c1-14(2,3)20-12(18)11(16)9-7-8-10-17-13(19)21-15(4,5)6;/h11H,7-10,16H2,1-6H3,(H,17,19);1H/t11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZBPQINFXPIRBX-RFVHGSKJSA-N | CAS Common Chemistry |
| Name | D-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.14000000000001 Ų | RDKit |
| 94.14 Ų | RDKit | |
| LogP | 2.976600000000001 | RDKit |
| 2.9766 | RDKit | |
| Molar Refractivity | 90.68820000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 338.197235152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 338.88 g/mol. Edit any field — others recompute live.
