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Molecule
4-Benzoyl-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
CAS: 117666-97-4 · C31H25NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117666-97-4
- Molecular Formula
- C31H25NO5
- Molecular Mass
- 491.54 g/mol
Identifiers
CAS Registry Number
117666-97-4
SMILES
O=C(c1ccccc1)c1ccc(C[C@@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChI Key
SYOBJKCXNRQOGA-MUUNZHRXSA-N
InChI
InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m1/s1
Names and Synonyms
- 4-Benzoyl-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine Systematic Name
- D-Phenylalanine, 4-benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- 4-Benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine Synonym
- (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-benzoylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.54 g/mol | CAS Common Chemistry |
| 491.5430000000002 g/mol | RDKit | |
| 491.543 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(C=C4)C(=O)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYOBJKCXNRQOGA-MUUNZHRXSA-N | CAS Common Chemistry |
| Name | 4-Benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 96.19000000000001 Ų | RDKit |
| 96.19 Ų | RDKit | |
| LogP | 5.656400000000005 | RDKit |
| 5.6564 | RDKit | |
| Molar Refractivity | 141.18109999999987 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.129 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 491.1732729 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 491.54 g/mol. Edit any field — others recompute live.
