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Molecule
O-(1,1-Dimethylethyl)-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-2-Methyl-L-Serine
CAS: 914399-98-7 · C23H27NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 914399-98-7
- Molecular Formula
- C23H27NO5
- Molecular Mass
- 397.47 g/mol
Identifiers
CAS Registry Number
914399-98-7
SMILES
CC(C)(C)OC[C@](C)(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
WRDFKKLMQLSBQN-QHCPKHFHSA-N
InChI
InChI=1S/C23H27NO5/c1-22(2,3)29-14-23(4,20(25)26)24-21(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19H,13-14H2,1-4H3,(H,24,27)(H,25,26)/t23-/m0/s1
Names and Synonyms
- O-(1,1-Dimethylethyl)-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-2-Methyl-L-Serine Synonym
- L-Serine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-methyl- Synonym
- O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-methyl-L-serine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.47 g/mol | CAS Common Chemistry |
| 397.4710000000001 g/mol | RDKit | |
| 397.471 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)(C)COC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27NO5/c1-22(2,3)29-14-23(4,20(25)26)24-21(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19H,13-14H2,1-4H3,(H,24,27)(H,25,26)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WRDFKKLMQLSBQN-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-methyl-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 4.387900000000003 | RDKit |
| 4.3879 | RDKit | |
| Molar Refractivity | 111.48260000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 397.18892296399997 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 397.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H27NO5.
