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L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 6366-70-7 | C21H27ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6366-70-7
Molecular Formula:
C21H27ClN2O4
Molecular Mass:
406.91 g/mol
Names and Synonyms:
L-Lysine, N6-[(Phenylmethoxy)Carbonyl]-, Phenylmethyl Ester, Hydrochloride (1:1)
L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester, hydrochloride (1:1)
Lysine, N6-carboxy-, dibenzyl ester, hydrochloride, L-
L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester, monohydrochloride
Lysine, N6-carboxy-, dibenzyl ester, hydrochloride
N6-Carbobenzoxy-L-lysine benzyl ester hydrochloride
NSC 88180
(S)-Benzyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate hydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](CCCCN=C(O)OCc1ccccc1)C(=O)OCc1ccccc1
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
Key Properties
Melting Point
139 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.91 g/mol | CAS Common Chemistry |
| 406.91000000000014 g/mol | RDKit | |
| 406.16593502399996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 111.47420000000002 | RDKit |
