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Molecule
N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Asparagine
CAS: 132388-59-1 · C38H32N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132388-59-1
- Molecular Formula
- C38H32N2O5
- Molecular Mass
- 596.68 g/mol
Identifiers
CAS Registry Number
132388-59-1
SMILES
O=C(O)[C@H](CC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
KJYAFJQCGPUXJY-UMSFTDKQSA-N
InChI
InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1
Names and Synonyms
- N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Asparagine Systematic Name
- L-Asparagine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)- Synonym
- N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-asparagine Synonym
- Fmoc-L-Asn(Trt)-OH Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-[(triphenylmethyl)carbamoyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.68 g/mol | CAS Common Chemistry |
| 596.6830000000002 g/mol | RDKit | |
| 596.683 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(=O)NC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJYAFJQCGPUXJY-UMSFTDKQSA-N | CAS Common Chemistry |
| Name | N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)-L-asparagine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 111.71000000000001 Ų | RDKit |
| 111.71 Ų | RDKit | |
| LogP | 7.521400000000007 | RDKit |
| 7.5214 | RDKit | |
| Molar Refractivity | 175.0493999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1316 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 596.231122124 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 = 596.68 g/mol. Edit any field — others recompute live.
