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Molecule
L-Phenylalanine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 2462-32-0 · C16H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2462-32-0
- Molecular Formula
- C16H18ClNO2
- Molecular Mass
- 291.78 g/mol
Identifiers
CAS Registry Number
2462-32-0
SMILES
Cl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChI Key
CEXFHIYDTRNBJD-RSAXXLAASA-N
InChI
InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
Names and Synonyms
- L-Phenylalanine, Phenylmethyl Ester, Hydrochloride (1:1) Synonym
- L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1) Synonym
- Alanine, phenyl-, benzyl ester, hydrochloride, L- Synonym
- L-Phenylalanine, phenylmethyl ester, hydrochloride Synonym
- Alanine, phenyl-, benzyl ester, hydrochloride Synonym
- Phenylalanine benzyl ester hydrochloride Synonym
- L-Phenylalanine benzyl ester hydrochloride Synonym
- Benzyl L-phenylalaninate hydrochloride Synonym
- Benzyl phenylalaninate hydrochloride Synonym
- NSC 522226 Synonym
- Benzyl (S)-2-amino-3-phenylpropanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.78 g/mol | CAS Common Chemistry |
| 291.77799999999996 g/mol | RDKit | |
| 291.778 g/mol | RDKit | |
| 291.775 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C(N)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEXFHIYDTRNBJD-RSAXXLAASA-N | CAS Common Chemistry |
| Melting Point | 202 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 2.7216000000000014 | RDKit |
| 2.7216 | RDKit | |
| Molar Refractivity | 81.60740000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 291.10260649599996 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 = 291.78 g/mol. Edit any field — others recompute live.
