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L-Glutamic Acid, N-Acetyl-, Compd. With (Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine (1:1)
CAS: 219921-94-5 | C23H37N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219921-94-5
Molecular Formula:
C23H37N3O5
Molecular Mass:
435.57 g/mol
Names and Synonyms:
L-Glutamic Acid, N-Acetyl-, Compd. With (Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine (1:1)
L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)
Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (αS)-, N-acetyl-L-glutamate (1:1)
Identifiers:
SMILES:
CC(C)C[C@H](N)c1ccccc1N1CCCCC1.CC(O)=N[C@@H](CCC(=O)O)C(=O)O
InChI:
InChI=1S/C16H26N2.C7H11NO5/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;1-4(9)8-5(7(12)13)2-3-6(10)11/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t15-;5-/m00/s1
Key Properties
Melting Point
169-171 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.57 g/mol | CAS Common Chemistry |
| 435.56500000000017 g/mol | RDKit | |
| 435.2733212839999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(NC(=O)C)C(=O)O.NC(C=1C=CC=CC1N2CCCCC2)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H26N2.C7H11NO5/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;1-4(9)8-5(7(12)13)2-3-6(10)11/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t15-;5-/m00/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPDMBMNFFPWTOV-NXMISADUSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.45 Ų | RDKit |
| LogP | 4.003600000000002 | RDKit |
| Molar Refractivity | 122.92080000000011 | RDKit |
