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Molecule
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
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Basic Information
- CAS Registry Number
- 219921-94-5
- Molecular Formula
- C23H37N3O5
- Molecular Mass
- 435.57 g/mol
Identifiers
CAS Registry Number
219921-94-5
SMILES
CC(C)C[C@H](N)c1ccccc1N1CCCCC1.CC(O)=N[C@@H](CCC(=O)O)C(=O)O
InChI Key
YPDMBMNFFPWTOV-NXMISADUSA-N
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
Names and Synonyms
- L-Glutamic Acid, N-Acetyl-, Compd. With (Αs)-Α-(2-Methylpropyl)-2-(1-Piperidinyl)Benzenemethanamine (1:1) Systematic Name
- L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1) Synonym
- Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (αS)-, N-acetyl-L-glutamate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.57 g/mol | CAS Common Chemistry |
| 435.56500000000017 g/mol | RDKit | |
| 435.565 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 |
| 136.22 Ų | chempirical lib | |
| LogP | 4.003600000000002 | RDKit |
| 4.0036 | RDKit | |
| Molar Refractivity | 122.92080000000011 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 435.2733212839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 435.57 g/mol. Edit any field — others recompute live.
