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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
Names and Synonyms:
4-Benzoyl-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
D-Phenylalanine, 4-benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
4-Benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-benzoylphenyl)propanoic acid
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(C[C@@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.54 g/mol | CAS Common Chemistry |
| 491.5430000000002 g/mol | RDKit | |
| 491.1732729 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 |
| LogP | 5.656400000000005 | RDKit |
| Molar Refractivity | 141.18109999999987 | RDKit |
