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L-Alanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 42854-62-6 | C17H21NO5S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
42854-62-6
Molecular Formula:
C17H21NO5S
Molecular Mass:
351.42 g/mol
Names and Synonyms:
L-Alanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate
Alanine, benzyl ester, p-toluenesulfonate, L-
L-Alanine benzyl ester tosylate
L-Alanine benzyl ester p-toluenesulfonate
Alanine benzyl ester tosylate
(S)-Alanine benzyl ester tosylate
L-Alanine benzyl ester 4-toluenesulfonic acid salt
L-Alanine benzyl ester p-toluenesulfonate salt
L-Alanine benzyl ester p-toluenesulfonic acid salt
(S)-Alanine benzyl ester p-toluenesulfonate
Benzyl L-alaninate p-toluenesulfonate
Benzyl L-alaninate tosylate
(S)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate
Identifiers:
SMILES:
C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
Key Properties
Melting Point
115-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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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 | 351.42 g/mol | CAS Common Chemistry |
| 351.42400000000004 g/mol | RDKit | |
| 351.11404377199995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWOPHJSSBMABBD-QRPNPIFTSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| LogP | 2.31872 | RDKit |
| Molar Refractivity | 90.88100000000004 | RDKit |
