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Molecule
5-(Phenylmethyl) Hydrogen D-Glutamate
CAS: 2578-33-8 · C12H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2578-33-8
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
2578-33-8
SMILES
N[C@H](CCC(=O)OCc1ccccc1)C(=O)O
InChI Key
BGGHCRNCRWQABU-SNVBAGLBSA-N
InChI
InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m1/s1
Names and Synonyms
- 5-(Phenylmethyl) Hydrogen D-Glutamate Synonym
- D-Glutamic acid, 5-(phenylmethyl) ester Synonym
- Glutamic acid, 5-benzyl ester, D- Synonym
- 5-(Phenylmethyl) hydrogen D-glutamate Synonym
- γ-Benzyl D-glutamate Synonym
- D-Glutamic acid γ-benzyl ester Synonym
- D-Glutamic acid 5-benzyl ester Synonym
- (2R)-2-Amino-5-oxo-5-phenylmethoxypentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.25500000000002 g/mol | RDKit | |
| 237.255 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGGHCRNCRWQABU-SNVBAGLBSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | 5-(Phenylmethyl) hydrogen D-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.62000000000002 Ų | RDKit |
| 89.62 Ų | RDKit | |
| LogP | 0.9218999999999999 | RDKit |
| 0.9219 | RDKit | |
| Molar Refractivity | 61.083200000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
External Resources
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MW = 237.26 g/mol. Edit any field — others recompute live.
Related
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Γ-Benzyl L-Glutamate
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Butanoic acid, 4-[[(phenylmethoxy)carbonyl]amino]-
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