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Molecule
N-[(4-Methylphenyl)Sulfonyl]-L-Glutamic Acid
CAS: 4816-80-2 · C12H15NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4816-80-2
- Molecular Formula
- C12H15NO6S
- Molecular Mass
- 301.32 g/mol
Identifiers
CAS Registry Number
4816-80-2
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI Key
KKOZKXBAPIYWAT-JTQLQIEISA-N
InChI
InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
Names and Synonyms
- N-[(4-Methylphenyl)Sulfonyl]-L-Glutamic Acid Synonym
- L-Glutamic acid, N-[(4-methylphenyl)sulfonyl]- Synonym
- Glutamic acid, N-(p-tolylsulfonyl)-, L- Synonym
- Glutamic acid, N-(p-tolylsulfonyl)- Synonym
- N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid Synonym
- p-Toluenesulfonyl-L-glutamic acid Synonym
- N-Tosyl-L-glutamic acid Synonym
- Tosylglutamic acid Synonym
- (+)-p-Toluenesulfonylglutamic acid Synonym
- N-p-Tolylsulfonyl-L-glutamic acid Synonym
- NSC 109186 Synonym
- (+)-N-Tosyl-L-glutamic acid Synonym
- (S)-2-[[[4-Methylphenyl)sulfonyl]amino]pentanedioic acid Synonym
- (2S)-2-(4-Methylbenzenesulfonamido)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.32 g/mol | CAS Common Chemistry |
| 301.313 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC(NS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKOZKXBAPIYWAT-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.77 Ų | RDKit |
| LogP | 0.5913199999999995 | RDKit |
| 0.5913 | RDKit | |
| Molar Refractivity | 69.79410000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 301.06200820000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 301.32 g/mol. Edit any field — others recompute live.
