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Molecule
L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 6366-70-7 · C21H27ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6366-70-7
- Molecular Formula
- C21H27ClN2O4
- Molecular Mass
- 406.91 g/mol
Identifiers
CAS Registry Number
6366-70-7
SMILES
Cl.N[C@@H](CCCCN=C(O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
XHBTZNKKLKICJY-FYZYNONXSA-N
InChI
InChI=1S/C21H26N2O4.ClH/c22-19(20(24)26-15-17-9-3-1-4-10-17)13-7-8-14-23-21(25)27-16-18-11-5-2-6-12-18;/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);1H/t19-;/m0./s1
Names and Synonyms
- L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Phenylmethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester, hydrochloride (1:1) Synonym
- Lysine, N6-carboxy-, dibenzyl ester, hydrochloride, L- Synonym
- L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester, monohydrochloride Synonym
- Lysine, N6-carboxy-, dibenzyl ester, hydrochloride Synonym
- N6-Carbobenzoxy-L-lysine benzyl ester hydrochloride Synonym
- NSC 88180 Synonym
- (S)-Benzyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.91 g/mol | CAS Common Chemistry |
| 406.91000000000014 g/mol | RDKit | |
| 406.907 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O4.ClH/c22-19(20(24)26-15-17-9-3-1-4-10-17)13-7-8-14-23-21(25)27-16-18-11-5-2-6-12-18;/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);1H/t19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XHBTZNKKLKICJY-FYZYNONXSA-N | CAS Common Chemistry |
| Melting Point | 139 °C @ Solvent: Water | CAS Common Chemistry |
| Name | L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.14 Ų | RDKit |
| LogP | 3.780000000000003 | RDKit |
| 3.78 | RDKit | |
| 4.14 | chempirical lib | |
| Molar Refractivity | 111.47420000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 406.16593502399996 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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20
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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 = 406.91 g/mol. Edit any field — others recompute live.
