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1-(Triphenylmethyl)-L-Histidine
CAS: 35146-32-8 | C25H23N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35146-32-8
Molecular Formula:
C25H23N3O2
Molecular Mass:
397.48 g/mol
Names and Synonyms:
1-(Triphenylmethyl)-L-Histidine
L-Histidine, 1-(triphenylmethyl)-
1-(Triphenylmethyl)-L-histidine
(S)-2-Amino-3-(1-trityl-1H-imidazol-4-yl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChI:
InChI=1S/C25H23N3O2/c26-23(24(29)30)16-22-17-28(18-27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,23H,16,26H2,(H,29,30)/t23-/m0/s1
Key Properties
Melting Point
221 °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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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 | 397.48 g/mol | CAS Common Chemistry |
| 397.4780000000001 g/mol | RDKit | |
| 397.179026976 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1N=CN(C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H23N3O2/c26-23(24(29)30)16-22-17-28(18-27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,23H,16,26H2,(H,29,30)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BSZQZNOAYQCQFZ-QHCPKHFHSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 1-(Triphenylmethyl)-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 81.14 Ų | RDKit |
| LogP | 3.6777000000000015 | RDKit |
| Molar Refractivity | 116.14820000000005 | RDKit |
