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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-1-(Triphenylmethyl)-L-Histidine
CAS: 109425-51-6 · C40H33N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109425-51-6
- Molecular Formula
- C40H33N3O4
- Molecular Mass
- 619.72 g/mol
Identifiers
CAS Registry Number
109425-51-6
SMILES
O=C(O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
XXMYDXUIZKNHDT-QNGWXLTQSA-N
InChI
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-1-(Triphenylmethyl)-L-Histidine Synonym
- L-Histidine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 619.72 g/mol | CAS Common Chemistry |
| 619.7210000000002 g/mol | RDKit | |
| 619.721 g/mol | RDKit | |
| 620.729 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC=4N=CN(C4)C(C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXMYDXUIZKNHDT-QNGWXLTQSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 96.94 Ų | RDKit |
| 103.15 Ų | chempirical lib | |
| LogP | 7.462100000000007 | RDKit |
| 7.4621 | RDKit | |
| Molar Refractivity | 181.69759999999954 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 619.247106536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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 = 619.72 g/mol. Edit any field — others recompute live.
