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N-(Triphenylmethyl)-L-Asparagine
CAS: 132388-58-0 | C23H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132388-58-0
Molecular Formula:
C23H22N2O3
Molecular Mass:
374.44 g/mol
Names and Synonyms:
N-(Triphenylmethyl)-L-Asparagine
L-Asparagine, N-(triphenylmethyl)-
N-(Triphenylmethyl)-L-asparagine
(2S)-2-Amino-4-oxo-4-(tritylamino)butanoic acid
Identifiers:
SMILES:
N[C@@H](CC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChI:
InChI=1S/C23H22N2O3/c24-20(22(27)28)16-21(26)25-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,24H2,(H,25,26)(H,27,28)/t20-/m0/s1
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 | 374.44 g/mol | CAS Common Chemistry |
| 374.4400000000001 g/mol | RDKit | |
| 374.1630425639999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)NC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22N2O3/c24-20(22(27)28)16-21(26)25-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,24H2,(H,25,26)(H,27,28)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRRPJQYCERAMFI-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | N-(Triphenylmethyl)-L-asparagine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 3.737000000000002 | RDKit |
| Molar Refractivity | 109.50000000000004 | RDKit |
