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Molecule
Γ-Benzyl L-Glutamate N-Carboxyanhydride
CAS: 3190-71-4 · C13H13NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3190-71-4
- Molecular Formula
- C13H13NO5
- Molecular Mass
- 263.25 g/mol
Identifiers
CAS Registry Number
3190-71-4
SMILES
O=C(CCC1N=C(O)OC1=O)OCc1ccccc1
InChI Key
UGCBVSDSTGUPBC-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17)
Names and Synonyms
- Γ-Benzyl L-Glutamate N-Carboxyanhydride Common Name
- 4-Oxazolidinepropanoic acid, 2,5-dioxo-, phenylmethyl ester, (4S)- Synonym
- 4-Oxazolidinepropionic acid, 2,5-dioxo-, benzyl ester, L- Synonym
- 4-Oxazolidinepropanoic acid, 2,5-dioxo-, phenylmethyl ester, (S)- Synonym
- γ-Benzyl L-glutamate N-carboxyanhydride Synonym
- γ-Benzyl glutamate N-carboxyanhydride Synonym
- 5-Benzyl L-glutamate N-carboxyanhydride Synonym
- γ-Benzyl L-N-carboxyglutamic anhydride Synonym
- N-Carboxy-γ-benzyl-L-glutamate anhydride Synonym
- γ-Benzyl N-carboxy-L-glutamic anhydride Synonym
- γ-Benzyl-L-glutamic acid carboxyanhydride Synonym
- (+)-(S)-Glutamic acid γ-benzyl ester N-carboxyanhydride Synonym
- γ-Benzyl L-glutamate-N-carboxylic anhydride Synonym
- γ-Benzyl glutamate NCA Synonym
- L-Glutamic acid-γ-benzyl ester N-carboxyanhydride Synonym
- L-γ-Benzylglutamic acid carboxyanhydride Synonym
- γ-Benzyl-N-carboxy-L-glutamate anhydride Synonym
- γ-Benzyl-L-glutamic acid N-carboxyanhydride Synonym
- L-Glutamic acid carboxyanhydride γ-benzyl ester Synonym
- N-Carboxyanhydride γ-benzyl L-glutamate Synonym
- Benzyl glutamate N-carboxyanhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.249 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1)CCC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=UGCBVSDSTGUPBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5-97.5 °C | CAS Common Chemistry |
| Name | γ-Benzyl L-glutamate N-carboxyanhydride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| 85.19 Ų | RDKit | |
| LogP | 1.3494 | RDKit |
| Molar Refractivity | 65.41580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 263.07937251600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 263.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO5.
