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Molecule
3-Chloro-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Tyrosine
CAS: 478183-58-3 · C24H20ClNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 478183-58-3
- Molecular Formula
- C24H20ClNO5
- Molecular Mass
- 437.88 g/mol
Identifiers
CAS Registry Number
478183-58-3
SMILES
O=C(O)[C@H](Cc1ccc(O)c(Cl)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
KHDGYTHHDSEGNQ-NRFANRHFSA-N
InChI
InChI=1S/C24H20ClNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1
Names and Synonyms
- 3-Chloro-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Tyrosine Synonym
- L-Tyrosine, 3-chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- 3-Chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.88 g/mol | CAS Common Chemistry |
| 437.8790000000002 g/mol | RDKit | |
| 437.879 g/mol | RDKit | |
| 437.876 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(O)C(Cl)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20ClNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KHDGYTHHDSEGNQ-NRFANRHFSA-N | CAS Common Chemistry |
| Name | 3-Chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 4.784400000000003 | RDKit |
| 4.7844 | RDKit | |
| Molar Refractivity | 117.98140000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 437.10300042 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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| 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 = 437.88 g/mol. Edit any field — others recompute live.
