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Molecule
Α-Tosyl-L-Arginine Methyl Ester
CAS: 901-47-3 · C14H22N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 901-47-3
- Molecular Formula
- C14H22N4O4S
- Molecular Mass
- 342.42 g/mol
Identifiers
CAS Registry Number
901-47-3
SMILES
COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1
InChI Key
FKMJXALNHKIDOD-LBPRGKRZSA-N
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
Names and Synonyms
- Α-Tosyl-L-Arginine Methyl Ester Common Name
- L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester Synonym
- Arginine, N2-(p-tolylsulfonyl)-, methyl ester, L- Synonym
- Arginine, (p-tolylsulfonyl)-, methyl ester Synonym
- TAME (pharmaceutical) Synonym
- α-N-p-Toluenesulfonyl-L-arginine methyl ester Synonym
- Methyl p-toluenesulfonyl-L-argininate Synonym
- Methyl Nα-p-toluenesulfonyl-L-argininate Synonym
- α-Tosyl-L-arginine methyl ester Synonym
- p-Toluenesulfonyl-L-arginine methyl ester Synonym
- p-Tolylsulfonyl-L-arginine methyl ester Synonym
- N1-Tosyl-L-arginine methyl ester Synonym
- p-Tosyl-L-arginine methyl ester Synonym
- N-α-Toluenesulfonyl-L-arginine methyl ester Synonym
- α-N-p-Tosyl-L-arginine methyl ester Synonym
- TAME Synonym
- (S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.42 g/mol | CAS Common Chemistry |
| 342.4210000000001 g/mol | RDKit | |
| 342.421 g/mol | RDKit | |
| 342.414 g/mol | chempirical lib | |
| 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 |
| 0.0782 | RDKit | |
| Molar Refractivity | 86.45530000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 342.136176184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 342.42 g/mol. Edit any field — others recompute live.
