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Molecule
N-(9-Fluorenylmethoxycarbonyl)-O-Tert-Butylthreonine
CAS: 71989-35-0 · C23H27NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71989-35-0
- Molecular Formula
- C23H27NO5
- Molecular Mass
- 397.47 g/mol
Identifiers
CAS Registry Number
71989-35-0
SMILES
C[C@@H](OC(C)(C)C)[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
LZOLWEQBVPVDPR-VLIAUNLRSA-N
InChI
InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20+/m1/s1
Names and Synonyms
- N-(9-Fluorenylmethoxycarbonyl)-O-Tert-Butylthreonine Synonym
- L-Threonine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonine Synonym
- N-(9-Fluorenylmethoxycarbonyl)-O-tert-butylthreonine Synonym
- (2S,3R)-2-(((9-Fluorenylmethoxy)carbonyl)amino)-3-(tert-butoxy)butanoic acid Synonym
- (2S,3R)-3-tert-Butoxy-2-[[[[9H-fluoren-9-yl]methoxy]carbonyl]amino)butanoic acid Synonym
- Fmoc-L-Thr(tBu)-OH 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(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZOLWEQBVPVDPR-VLIAUNLRSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C @ Solvent: Nitromethane | CAS Common Chemistry |
| Name | N-(9-Fluorenylmethoxycarbonyl)-O-tert-butylthreonine | 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 | 4.386300000000003 | RDKit |
| 4.3863 | RDKit | |
| Molar Refractivity | 111.46060000000007 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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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 = 397.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H27NO5.
