Back to Search
Molecule
L-Glutamic Acid, 1,5-Bis(Phenylmethyl) Ester, Hydrochloride (1:1)
CAS: 4561-10-8 · C19H22ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4561-10-8
- Molecular Formula
- C19H22ClNO4
- Molecular Mass
- 363.84 g/mol
Identifiers
CAS Registry Number
4561-10-8
SMILES
Cl.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
GRGJVECUQLAEDM-LMOVPXPDSA-N
InChI
InChI=1S/C19H21NO4.ClH/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;/h1-10,17H,11-14,20H2;1H/t17-;/m0./s1
Names and Synonyms
- L-Glutamic Acid, 1,5-Bis(Phenylmethyl) Ester, Hydrochloride (1:1) Systematic Name
- L-Glutamic acid, 1,5-bis(phenylmethyl) ester, hydrochloride (1:1) Synonym
- Glutamic acid, dibenzyl ester, hydrochloride, L- Synonym
- L-Glutamic acid, bis(phenylmethyl) ester, hydrochloride Synonym
- Glutamic acid, dibenzyl ester, hydrochloride Synonym
- Dibenzyl L-glutamate hydrochloride Synonym
- Dibenzyl glutamate hydrochloride Synonym
- (S)-Dibenzyl 2-aminopentanedioate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.84 g/mol | CAS Common Chemistry |
| 363.8410000000001 g/mol | RDKit | |
| 363.841 g/mol | RDKit | |
| 363.838 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)CCC(N)C(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO4.ClH/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;/h1-10,17H,11-14,20H2;1H/t17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRGJVECUQLAEDM-LMOVPXPDSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, 1,5-bis(phenylmethyl) ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.62000000000002 Ų | RDKit |
| 78.62 Ų | RDKit | |
| LogP | 3.0025000000000013 | RDKit |
| 3.0025 | RDKit | |
| Molar Refractivity | 96.93340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 363.12373586399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 363.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H22ClNO4.
