Back to Search
Molecule
1,5-Diethyl N-[4-(Methylamino)Benzoyl]-L-Glutamate
CAS: 2378-95-2 · C17H24N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2378-95-2
- Molecular Formula
- C17H24N2O5
- Molecular Mass
- 336.39 g/mol
Identifiers
CAS Registry Number
2378-95-2
SMILES
CCOC(=O)CC[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OCC
InChI Key
WBYNXAAEBPJETG-AWEZNQCLSA-N
InChI
InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
Names and Synonyms
- 1,5-Diethyl N-[4-(Methylamino)Benzoyl]-L-Glutamate Systematic Name
- L-Glutamic acid, N-[4-(methylamino)benzoyl]-, 1,5-diethyl ester Synonym
- Glutamic acid, N-[p-(methylamino)benzoyl]-, diethyl ester, L- Synonym
- L-Glutamic acid, N-[4-(methylamino)benzoyl]-, diethyl ester Synonym
- Glutamic acid, N-[p-(methylamino)benzoyl]-, diethyl ester Synonym
- 1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate Synonym
- N-(p-Methylaminobenzoyl)glutamic acid diethyl ester Synonym
- Diethyl N-(p-N-methylaminobenzoyl)glutamate Synonym
- Diethyl N-[4-(methylamino)benzoyl]-L-glutamate Synonym
- (S)-Diethyl 2-(4-(methylamino)benzamido)pentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.39 g/mol | CAS Common Chemistry |
| 336.38800000000015 g/mol | RDKit | |
| 336.388 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC(NC(=O)C1=CC=C(C=C1)NC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBYNXAAEBPJETG-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.73 Ų | RDKit |
| LogP | 1.7330999999999996 | RDKit |
| 1.7331 | RDKit | |
| Molar Refractivity | 89.74290000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 336.16852186799997 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 = 336.39 g/mol. Edit any field — others recompute live.
