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Molecule
L-Homophenylalanine
CAS: 943-73-7 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 943-73-7
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
943-73-7
SMILES
N[C@@H](CCc1ccccc1)C(=O)O
InChI Key
JTTHKOPSMAVJFE-VIFPVBQESA-N
InChI
InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
Names and Synonyms
- L-Homophenylalanine Common Name
- Benzenebutanoic acid, α-amino-, (αS)- Synonym
- Butyric acid, 2-amino-4-phenyl-, L- Synonym
- Benzenebutanoic acid, α-amino-, (S)- Synonym
- (αS)-α-Aminobenzenebutanoic acid Synonym
- L-Benzylalanine Synonym
- L-2-Amino-4-phenylbutyric acid Synonym
- L-γ-Phenylbutyrine Synonym
- (+)-Homophenylalanine Synonym
- (+)-(S)-Homophenylalanine Synonym
- L-Homophenylalanine Synonym
- (S)-Homophenylalanine Synonym
- (+)-L-Homophenylalanine Synonym
- (2S)-2-Amino-4-phenylbutanoic acid Synonym
- (2S)-2-Azaniumyl-4-phenylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTTHKOPSMAVJFE-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 286-290 °C | CAS Common Chemistry |
| Name | L-Homophenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.0311 | RDKit |
| Molar Refractivity | 50.37420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
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 |
|---|
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.
