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Molecule
L-Phenylalanine, Methyl Ester
CAS: 2577-90-4 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2577-90-4
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
2577-90-4
SMILES
COC(=O)[C@@H](N)Cc1ccccc1
InChI Key
VSDUZFOSJDMAFZ-VIFPVBQESA-N
InChI
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
Names and Synonyms
- L-Phenylalanine, Methyl Ester Synonym
- L-Phenylalanine, methyl ester Synonym
- Alanine, phenyl-, methyl ester, L- Synonym
- Phenylalanine methyl ester Synonym
- L-β-Phenyl-α-alanine methyl ester Synonym
- (+)-L-Phenylalanine methyl ester Synonym
- Methyl phenylalaninate Synonym
- Methyl L-phenylalaninate Synonym
- (S)-Phenylalanine methyl ester Synonym
- Methyl (S)-phenylalaninate Synonym
- O-Methyl-L-phenylalanine Synonym
- (S)-Methyl 2-amino-3-phenylpropanoate Synonym
- Methyl L-2-amino-3-phenylpropanoate Synonym
- Methyl 2-amino-3-phenylpropanoate Synonym
- (S)-2-Amino-3-phenylpropionic acid methyl ester Synonym
- L-Phenylalanine methyl ester Synonym
- Methyl (2S)-2-amino-3-phenylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 131-133 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7293999999999993 | RDKit |
| 0.7294 | RDKit | |
| Molar Refractivity | 50.13740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
| Boiling Point | 84 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
