Back to Search
Molecule
2-Naphthylalanine
CAS: 58438-03-2 · C13H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58438-03-2
- Molecular Formula
- C13H13NO2
- Molecular Mass
- 215.25 g/mol
Identifiers
CAS Registry Number
58438-03-2
SMILES
N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChI Key
JPZXHKDZASGCLU-LBPRGKRZSA-N
InChI
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
Names and Synonyms
- 2-Naphthylalanine Systematic Name
- 2-Naphthalenepropanoic acid, α-amino-, (αS)- Synonym
- 2-Naphthalenepropanoic acid, α-amino-, (S)- Synonym
- (αS)-α-Amino-2-naphthalenepropanoic acid Synonym
- 3-(2-Naphthyl)-L-alanine Synonym
- L-3-(2-Naphthyl)alanine Synonym
- (S)-3-(2-Naphthyl)alanine Synonym
- β-2-Naphthyl-L-alanine Synonym
- 2-Naphthylalanine Synonym
- L-β-(2-Naphthyl)alanine Synonym
- (S)-2-Amino-3-(naphthalen-2-yl)propanoic acid Synonym
- (2S)-2-Amino-3-(naphthalen-2-yl)propanoic acid Synonym
- (2S)-2-Azaniumyl-3-naphthalen-2-ylpropanoate Synonym
- 2-Naphthalenepropanoic acid α-amino-, (αS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.25 g/mol | CAS Common Chemistry |
| 215.25199999999998 g/mol | RDKit | |
| 215.252 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPZXHKDZASGCLU-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 2-Naphthylalanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.7942 | RDKit |
| 1.8 | chempirical lib | |
| Molar Refractivity | 63.263200000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 215.094628656 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
Convert
Quick conversion
MW = 215.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO2.
