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N-(Triphenylmethyl)-L-Serine Methyl Ester
CAS: 4465-44-5 | C23H23NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4465-44-5
Molecular Formula:
C23H23NO3
Molecular Mass:
361.44 g/mol
Names and Synonyms:
N-(Triphenylmethyl)-L-Serine Methyl Ester
L-Serine, N-(triphenylmethyl)-, methyl ester
Serine, N-trityl-, methyl ester, L-
N-(Triphenylmethyl)-L-serine methyl ester
N-Tritylserine methyl ester
N-Trityl-L-serine methyl ester
Methyl (2S)-3-hydroxy-2-(tritylamino)propanoate
Identifiers:
SMILES:
COC(=O)[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C23H23NO3/c1-27-22(26)21(17-25)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24-25H,17H2,1H3/t21-/m0/s1
Key Properties
Melting Point
125-131 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 361.44 g/mol | CAS Common Chemistry |
| 361.4410000000001 g/mol | RDKit | |
| 361.167793596 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(NC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NO3/c1-27-22(26)21(17-25)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24-25H,17H2,1H3/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXAWQKKSNNYYEK-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 125-131 °C | CAS Common Chemistry |
| Name | N-(Triphenylmethyl)-L-serine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.56 Ų | RDKit |
| LogP | 3.102000000000001 | RDKit |
| Molar Refractivity | 105.23350000000003 | RDKit |
