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D-Aspartic Acid, 1,4-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 4079-64-5 | C25H27NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4079-64-5
Molecular Formula:
C25H27NO7S
Molecular Mass:
485.56 g/mol
Names and Synonyms:
D-Aspartic Acid, 1,4-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1)
D-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1)
Aspartic acid, dibenzyl ester, p-toluenesulfonate, D-
D-Aspartic acid, bis(phenylmethyl) ester, 4-methylbenzenesulfonate
D-Aspartic acid dibenzyl ester tosylate
D-Aspartic acid dibenzyl ester p-toluenesulfonate
(R)-Aspartic acid dibenzyl ester p-tosylate
Dibenzyl D-aspartate tosylate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 | 485.56 g/mol | CAS Common Chemistry |
| 485.5580000000003 g/mol | RDKit | |
| 485.150823204 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CC(N)C(=O)OCC=2C=CC=CC2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLMUYZYLPUHSNV-PKLMIRHRSA-N | CAS Common Chemistry |
| Name | D-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.99 Ų | RDKit |
| LogP | 3.4323200000000025 | RDKit |
| Molar Refractivity | 126.06200000000003 | RDKit |
