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N-Benzoyl-L-Arginine Ethyl Ester Hydrochloride
CAS: 2645-08-1 | C15H23ClN4O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2645-08-1
Molecular Formula:
C15H23ClN4O3
Molecular Mass:
342.83 g/mol
Names and Synonyms:
N-Benzoyl-L-Arginine Ethyl Ester Hydrochloride
L-Arginine, N2-benzoyl-, ethyl ester, hydrochloride (1:1)
Arginine, N2-benzoyl-, ethyl ester, monohydrochloride, L-
L-Arginine, N2-benzoyl-, ethyl ester, monohydrochloride
N-Benzoyl-L-arginine ethyl ester hydrochloride
α-N-Benzoyl-L-arginine ethyl ester hydrochloride
Ethyl N-benzoyl-α-arginine hydrochloride
N-α-Benzoyl-L-arginine ethyl ester hydrochloride
NSC 86159
Identifiers:
SMILES:
CCOC(=O)[C@H](CCCNC(=N)N)N=C(O)c1ccccc1.Cl
InChI:
InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1
Key Properties
Melting Point
121-123 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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 | 342.83 g/mol | CAS Common Chemistry |
| 342.82700000000006 g/mol | RDKit | |
| 342.145868276 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIXDELXKSSLIKB-YDALLXLXSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-arginine ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.79 Ų | RDKit |
| LogP | 1.6079700000000015 | RDKit |
| Molar Refractivity | 92.42760000000003 | RDKit |
