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Molecule
4-Benzoyl-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine
CAS: 104504-43-0 · C21H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104504-43-0
- Molecular Formula
- C21H23NO5
- Molecular Mass
- 369.42 g/mol
Identifiers
CAS Registry Number
104504-43-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChI Key
HIQJNYPOWPXYIC-KRWDZBQOSA-N
InChI
InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
Names and Synonyms
- 4-Benzoyl-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine Systematic Name
- L-Phenylalanine, 4-benzoyl-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.42 g/mol | CAS Common Chemistry |
| 369.41700000000003 g/mol | RDKit | |
| 369.417 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIQJNYPOWPXYIC-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.19000000000001 Ų | RDKit |
| 96.19 Ų | RDKit | |
| LogP | 3.642400000000002 | RDKit |
| 3.6424 | RDKit | |
| Molar Refractivity | 102.34610000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 369.157622836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 369.42 g/mol. Edit any field — others recompute live.
