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Molecule
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
Identifiers
CAS Registry Number
35146-32-8
SMILES
N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChI Key
BSZQZNOAYQCQFZ-QHCPKHFHSA-N
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
Names and Synonyms
- 1-(Triphenylmethyl)-L-Histidine Synonym
- L-Histidine, 1-(triphenylmethyl)- Synonym
- 1-(Triphenylmethyl)-L-histidine Synonym
- (S)-2-Amino-3-(1-trityl-1H-imidazol-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.48 g/mol | CAS Common Chemistry |
| 397.4780000000001 g/mol | RDKit | |
| 397.478 g/mol | RDKit | |
| 398.486 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 81.14 Ų | RDKit |
| 87.35 Ų | chempirical lib | |
| LogP | 3.6777000000000015 | RDKit |
| 3.6777 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 116.14820000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.12 | RDKit |
| Exact Mass | 397.179026976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 397.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H23N3O2.
