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Molecule
L-Glutamic Acid, 1,5-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 2791-84-6 · C26H29NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2791-84-6
- Molecular Formula
- C26H29NO7S
- Molecular Mass
- 499.59 g/mol
Identifiers
CAS Registry Number
2791-84-6
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
HVZUAIVKRYGQRM-LMOVPXPDSA-N
InChI
InChI=1S/C19H21NO4.C7H8O3S/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,20H2;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
Names and Synonyms
- L-Glutamic Acid, 1,5-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1) Systematic Name
- L-Glutamic acid, 1,5-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1) Synonym
- L-Glutamic acid, bis(phenylmethyl) ester, 4-methylbenzenesulfonate Synonym
- Glutamic acid, dibenzyl ester, p-toluenesulfonate, L- Synonym
- Glutamic acid, dibenzyl ester, p-toluenesulfonate Synonym
- L-Glutamic acid dibenzyl ester p-toluenesulfonate Synonym
- Dibenzyl L-glutamate tosylate Synonym
- L-Glutamic acid dibenzyl ester tosylate Synonym
- Dibenzyl L-glutamate p-toluenesulfonate Synonym
- H-L-Glu(Obzl)-Obzl tosylate salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.59 g/mol | CAS Common Chemistry |
| 499.58500000000026 g/mol | RDKit | |
| 499.585 g/mol | RDKit | |
| 499.578 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CCC(N)C(=O)OCC=2C=CC=CC2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO4.C7H8O3S/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,20H2;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HVZUAIVKRYGQRM-LMOVPXPDSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, 1,5-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.99 Ų | RDKit |
| LogP | 3.822420000000003 | RDKit |
| 3.8224 | RDKit | |
| Molar Refractivity | 130.679 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 499.16647326799995 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 = 499.59 g/mol. Edit any field — others recompute live.
