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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
Names and Synonyms:
O-(1,1-Dimethylethyl)-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-L-Threonine
L-Threonine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-
O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine
Identifiers:
SMILES:
C[C@@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
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
Key Properties
Melting Point
44-46 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 | 411.50 g/mol | CAS Common Chemistry |
| 411.4980000000001 g/mol | RDKit | |
| 411.204573028 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 |
| LogP | 4.524100000000004 | RDKit |
| Molar Refractivity | 114.55580000000005 | RDKit |
