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Α-Tosyl-L-Arginine Methyl Ester
CAS: 901-47-3 | C14H22N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
901-47-3
Molecular Formula:
C14H22N4O4S
Molecular Mass:
342.42 g/mol
Names and Synonyms:
Α-Tosyl-L-Arginine Methyl Ester
L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester
Arginine, N2-(p-tolylsulfonyl)-, methyl ester, L-
Arginine, (p-tolylsulfonyl)-, methyl ester
TAME (pharmaceutical)
α-N-p-Toluenesulfonyl-L-arginine methyl ester
Methyl p-toluenesulfonyl-L-argininate
Methyl Nα-p-toluenesulfonyl-L-argininate
α-Tosyl-L-arginine methyl ester
p-Toluenesulfonyl-L-arginine methyl ester
p-Tolylsulfonyl-L-arginine methyl ester
N1-Tosyl-L-arginine methyl ester
p-Tosyl-L-arginine methyl ester
N-α-Toluenesulfonyl-L-arginine methyl ester
α-N-p-Tosyl-L-arginine methyl ester
TAME
(S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate
Identifiers:
SMILES:
COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C14H22N4O4S/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)/t12-/m0/s1
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 | 342.42 g/mol | CAS Common Chemistry |
| 342.4210000000001 g/mol | RDKit | |
| 342.136176184 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N4O4S/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)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKMJXALNHKIDOD-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | α-Tosyl-L-arginine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 0.07819000000000176 | RDKit |
| Molar Refractivity | 86.45530000000004 | RDKit |
