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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Fluoro-D-Phenylalanine
CAS: 198545-72-1 · C24H20FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198545-72-1
- Molecular Formula
- C24H20FNO4
- Molecular Mass
- 405.43 g/mol
Identifiers
CAS Registry Number
198545-72-1
SMILES
O=C(O)[C@@H](Cc1cccc(F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
DWSDVARCJDOADL-JOCHJYFZSA-N
InChI
InChI=1S/C24H20FNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Fluoro-D-Phenylalanine Systematic Name
- D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-fluoro- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-fluoro-D-phenylalanine Synonym
- 983: PN: WO2006135786 PAGE: 70 claimed sequence Synonym
- 292: PN: US20070042401 PAGE: 37 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.43 g/mol | CAS Common Chemistry |
| 405.4250000000001 g/mol | RDKit | |
| 405.425 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC=C(F)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20FNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWSDVARCJDOADL-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-fluoro-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.564500000000003 | RDKit |
| 4.5645 | RDKit | |
| Molar Refractivity | 111.26460000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 405.13763634 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 |
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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 = 405.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H20FNO4.
