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L-Arginine, N2-[(4-Methylphenyl)Sulfonyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 1784-03-8 | C14H23ClN4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1784-03-8
Molecular Formula:
C14H23ClN4O4S
Molecular Mass:
378.88 g/mol
Names and Synonyms:
L-Arginine, N2-[(4-Methylphenyl)Sulfonyl]-, Methyl Ester, Hydrochloride (1:1)
L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, hydrochloride (1:1)
Arginine, N2-(p-tolylsulfonyl)-, methyl ester, monohydrochloride, L-
L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, monohydrochloride
α-N-Tosyl-L-arginine methyl ester hydrochloride
Nα-Tosyl-L-arginine methyl ester hydrochloride
Tosyl-L-arginine methyl ester hydrochloride
Tosylarginine methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1.Cl
InChI:
InChI=1S/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H/t12-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 378.88 g/mol | CAS Common Chemistry |
| 378.8820000000001 g/mol | RDKit | |
| 378.11285389600005 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JIQFFACVQXXHMY-YDALLXLXSA-N | CAS Common Chemistry |
| Name | L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.37 Ų | RDKit |
| LogP | 0.49999000000000055 | RDKit |
| Molar Refractivity | 93.70330000000003 | RDKit |
