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Molecule
1,5-Diethyl N-(4-Aminobenzoyl)-L-Glutamate
CAS: 13726-52-8 · C16H22N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13726-52-8
- Molecular Formula
- C16H22N2O5
- Molecular Mass
- 322.36 g/mol
Identifiers
CAS Registry Number
13726-52-8
SMILES
CCOC(=O)CC[C@H](NC(=O)c1ccc(N)cc1)C(=O)OCC
InChI Key
RJXFBLRRPYBPTM-ZDUSSCGKSA-N
InChI
InChI=1S/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m0/s1
Names and Synonyms
- 1,5-Diethyl N-(4-Aminobenzoyl)-L-Glutamate Synonym
- L-Glutamic acid, N-(4-aminobenzoyl)-, 1,5-diethyl ester Synonym
- Glutamic acid, N-(p-aminobenzoyl)-, diethyl ester, L- Synonym
- L-Glutamic acid, N-(4-aminobenzoyl)-, diethyl ester Synonym
- Glutamic acid, N-(p-aminobenzoyl)-, diethyl ester Synonym
- 1,5-Diethyl N-(4-aminobenzoyl)-L-glutamate Synonym
- Diethyl p-aminobenzoyl-L-glutamate Synonym
- 4-Aminobenzoyl-L-glutamic acid, diethyl ester Synonym
- N-(4-Aminobenzoyl)-L-glutamic acid diethyl ester Synonym
- NSC 82885 Synonym
- (S)-Diethyl 2-(4-aminobenzamido)pentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.3610000000001 g/mol | RDKit | |
| 322.361 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC(NC(=O)C1=CC=C(N)C=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJXFBLRRPYBPTM-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 1,5-Diethyl N-(4-aminobenzoyl)-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.72000000000001 Ų | RDKit |
| 107.72 Ų | RDKit | |
| LogP | 1.2736 | RDKit |
| Molar Refractivity | 84.60860000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 322.152871804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 322.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22N2O5.
