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Molecule
O-(1,1-Dimethylethyl)-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-L-Threonine
CAS: 117106-20-4 · C24H29NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117106-20-4
- Molecular Formula
- C24H29NO5
- Molecular Mass
- 411.50 g/mol
Identifiers
CAS Registry Number
117106-20-4
SMILES
C[C@@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
VIUVLZHFMIFLHU-VFNWGFHPSA-N
InChI
InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)21(22(26)27)25(5)23(28)29-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-21H,14H2,1-5H3,(H,26,27)/t15-,21+/m1/s1
Names and Synonyms
- O-(1,1-Dimethylethyl)-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-L-Threonine Systematic Name
- L-Threonine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- Synonym
- O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.50 g/mol | CAS Common Chemistry |
| 411.4980000000001 g/mol | RDKit | |
| 411.498 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)C)C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)21(22(26)27)25(5)23(28)29-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-21H,14H2,1-5H3,(H,26,27)/t15-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VIUVLZHFMIFLHU-VFNWGFHPSA-N | CAS Common Chemistry |
| Melting Point | 44-46 °C | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 4.524100000000004 | RDKit |
| 4.5241 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 114.55580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 411.204573028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 411.50 g/mol. Edit any field — others recompute live.
