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Molecule
N-Benzoyl-Dl-Phenylalanine Β-Naphthyl Ester
CAS: 2134-24-9 · C26H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2134-24-9
- Molecular Formula
- C26H21NO3
- Molecular Mass
- 395.46 g/mol
Identifiers
CAS Registry Number
2134-24-9
SMILES
O=C(Oc1ccc2ccccc2c1)C(Cc1ccccc1)N=C(O)c1ccccc1
InChI Key
NPPKNSHRAVHLHD-UHFFFAOYSA-N
InChI
InChI=1S/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28)
Names and Synonyms
- N-Benzoyl-Dl-Phenylalanine Β-Naphthyl Ester Synonym
- Phenylalanine, N-benzoyl-, 2-naphthalenyl ester Synonym
- Alanine, N-benzoyl-3-phenyl-, 2-naphthyl ester, DL- Synonym
- Alanine, N-benzoyl-3-phenyl-, 2-naphthyl ester Synonym
- 2-Naphthol, ester with N-benzoyl-3-phenyl-DL-alanine Synonym
- N-Benzoyl-DL-phenylalanine β-naphthyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.46 g/mol | CAS Common Chemistry |
| 395.4580000000001 g/mol | RDKit | |
| 395.458 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=2C=CC=CC2C1)C(NC(=O)C=3C=CC=CC3)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=NPPKNSHRAVHLHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | N-Benzoyl-DL-phenylalanine β-naphthyl ester | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 5.361300000000004 | RDKit |
| 5.3613 | RDKit | |
| Molar Refractivity | 119.12480000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 395.152143532 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 = 395.46 g/mol. Edit any field — others recompute live.
