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Molecule
L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 27894-50-4 · C15H23ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27894-50-4
- Molecular Formula
- C15H23ClN2O4
- Molecular Mass
- 330.81 g/mol
Identifiers
CAS Registry Number
27894-50-4
SMILES
COC(=O)[C@@H](N)CCCCN=C(O)OCc1ccccc1.Cl
InChI Key
QPNJISLOYQGQTI-ZOWNYOTGSA-N
InChI
InChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
Names and Synonyms
- L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Lysine, N6-[(phenylmethoxy)carbonyl]-, methyl ester, hydrochloride (1:1) Synonym
- Lysine, N6-carboxy-, N6-benzyl methyl ester, monohydrochloride, L- Synonym
- L-Lysine, N6-[(phenylmethoxy)carbonyl]-, methyl ester, monohydrochloride Synonym
- Lysine, N6-carboxy-, N6-benzyl methyl ester, hydrochloride, L- Synonym
- L-Lysine, N6-carboxy-, N-benzyl methyl ester, hydrochloride Synonym
- ε-(N-Benzyloxycarbonyl)-L-lysine methyl ester hydrochloride Synonym
- ε-(N-Benzyloxycarbonyl)lysine methyl ester hydrochloride Synonym
- N2-Carboxy-L-lysine N-benzyl methyl ester hydrochloride Synonym
- Nε-Benzyloxycarbonyl-L-lysine methyl ester hydrochloride Synonym
- NSC 83263 Synonym
- Nε-CbZ-L-Lysine methyl ester hydrochloride Synonym
- H-Lys(Z)-OMe hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.81 g/mol | CAS Common Chemistry |
| 330.81199999999995 g/mol | RDKit | |
| 330.812 g/mol | RDKit | |
| 330.809 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QPNJISLOYQGQTI-ZOWNYOTGSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | L-Lysine, N6-[(phenylmethoxy)carbonyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.14000000000001 Ų | RDKit |
| 94.14 Ų | RDKit | |
| LogP | 2.2095999999999996 | RDKit |
| 2.2096 | RDKit | |
| Molar Refractivity | 87.25220000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 330.134634896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 330.81 g/mol. Edit any field — others recompute live.
