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Molecule
L-Phenylalanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 1738-78-9 · C23H25NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-78-9
- Molecular Formula
- C23H25NO5S
- Molecular Mass
- 427.52 g/mol
Identifiers
CAS Registry Number
1738-78-9
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChI Key
ZLZGBBIPWXUQST-RSAXXLAASA-N
InChI
InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
Names and Synonyms
- L-Phenylalanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Synonym
- L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- Alanine, phenyl-, benzyl ester, p-toluenesulfonate, L- Synonym
- L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate Synonym
- Alanine, phenyl-, benzyl ester, p-toluenesulfonate Synonym
- L-Phenylalanine benzyl ester p-toluenesulfonate Synonym
- L-Phenylalanine benzyl ester tosylate Synonym
- Benzyl L-phenylalaninate p-toluenesulfonate Synonym
- L-Phenylalanine benzyl ester p-toluenesulfonic acid salt Synonym
- Benzyl L-phenylalaninate tosylate Synonym
- 3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.52 g/mol | CAS Common Chemistry |
| 427.52200000000016 g/mol | RDKit | |
| 427.522 g/mol | RDKit | |
| 427.515 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)CC=2C=CC=CC2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLZGBBIPWXUQST-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 170.5-171.5 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| 106.69 Ų | RDKit | |
| LogP | 3.541520000000003 | RDKit |
| 3.5415 | RDKit | |
| Molar Refractivity | 115.35300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 427.14534389999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 427.52 g/mol. Edit any field — others recompute live.
