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Molecule
O-Ethyl-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Tyrosine
CAS: 162502-65-0 · C26H25NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162502-65-0
- Molecular Formula
- C26H25NO5
- Molecular Mass
- 431.49 g/mol
Identifiers
CAS Registry Number
162502-65-0
SMILES
CCOc1ccc(C[C@@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChI Key
XUKUVROJKPSLLU-XMMPIXPASA-N
InChI
InChI=1S/C26H25NO5/c1-2-31-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)32-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1
Names and Synonyms
- O-Ethyl-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Tyrosine Synonym
- D-Tyrosine, O-ethyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- O-Ethyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-tyrosine Synonym
- (2R)-3-(4-Ethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.49 g/mol | CAS Common Chemistry |
| 431.4880000000001 g/mol | RDKit | |
| 431.488 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(OCC)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H25NO5/c1-2-31-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)32-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUKUVROJKPSLLU-XMMPIXPASA-N | CAS Common Chemistry |
| Name | O-Ethyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 4.824100000000003 | RDKit |
| 4.8241 | RDKit | |
| Molar Refractivity | 122.47560000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 431.1732729 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 = 431.49 g/mol. Edit any field — others recompute live.
