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Molecule
D-Aspartic Acid, 1,4-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 4079-64-5 · C25H27NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4079-64-5
- Molecular Formula
- C25H27NO7S
- Molecular Mass
- 485.56 g/mol
Identifiers
CAS Registry Number
4079-64-5
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
HLMUYZYLPUHSNV-PKLMIRHRSA-N
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
Names and Synonyms
- D-Aspartic Acid, 1,4-Bis(Phenylmethyl) Ester, 4-Methylbenzenesulfonate (1:1) Systematic Name
- D-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1) Synonym
- Aspartic acid, dibenzyl ester, p-toluenesulfonate, D- Synonym
- D-Aspartic acid, bis(phenylmethyl) ester, 4-methylbenzenesulfonate Synonym
- D-Aspartic acid dibenzyl ester tosylate Synonym
- D-Aspartic acid dibenzyl ester p-toluenesulfonate Synonym
- (R)-Aspartic acid dibenzyl ester p-tosylate Synonym
- Dibenzyl D-aspartate tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 485.56 g/mol | CAS Common Chemistry |
| 485.5580000000003 g/mol | RDKit | |
| 485.558 g/mol | RDKit | |
| 485.551 g/mol | chempirical lib | |
| 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 |
| 3.4323 | RDKit | |
| Molar Refractivity | 126.06200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 485.150823204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 485.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H27NO7S.
