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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-2-Methyl-D-Phenylalanine
CAS: 352351-63-4 · C25H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 352351-63-4
- Molecular Formula
- C25H23NO4
- Molecular Mass
- 401.46 g/mol
Identifiers
CAS Registry Number
352351-63-4
SMILES
Cc1ccccc1C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
GYFMRMRGTNDDAT-HSZRJFAPSA-N
InChI
InChI=1S/C25H23NO4/c1-16-8-2-3-9-17(16)14-23(24(27)28)26-25(29)30-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-2-Methyl-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-methyl- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methyl-D-phenylalanine Synonym
- 1005: PN: WO2006135786 PAGE: 72 claimed sequence Synonym
- 313: PN: US20070042401 PAGE: 39 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.46 g/mol | CAS Common Chemistry |
| 401.4620000000001 g/mol | RDKit | |
| 401.462 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC=CC4C | CAS Common Chemistry |
| InChI | InChI=1S/C25H23NO4/c1-16-8-2-3-9-17(16)14-23(24(27)28)26-25(29)30-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYFMRMRGTNDDAT-HSZRJFAPSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methyl-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 | 4.733820000000003 | RDKit |
| 4.7338 | RDKit | |
| Molar Refractivity | 116.04360000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 401.162708216 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 = 401.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H23NO4.
