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D-3-(2-Naphthyl)Alanine
CAS: 76985-09-6 | C13H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76985-09-6
Molecular Formula:
C13H13NO2
Molecular Mass:
215.25 g/mol
Names and Synonyms:
D-3-(2-Naphthyl)Alanine
2-Naphthalenepropanoic acid, α-amino-, (αR)-
2-Naphthalenepropanoic acid, α-amino-, (R)-
(αR)-α-Amino-2-naphthalenepropanoic acid
D-3-(2-Naphthyl)alanine
3-(2-Naphthyl)-D-alanine
β-2-Naphthyl-D-alanine
D-β-(2-Naphthyl)alanine
(R)-2-Amino-3-(naphthalen-2-yl)propanoic acid
(2R)-2-Amino-3-(naphthalen-2-yl)propanoic acid
(2R)-2-Amino-3-naphthalen-2-ylpropanoic acid
2-Naphthalenepropanoic acid α-amino-, (αR)-
Identifiers:
SMILES:
N[C@H](Cc1ccc2ccccc2c1)C(=O)O
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-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.25 g/mol | CAS Common Chemistry |
| 215.25199999999998 g/mol | RDKit | |
| 215.094628656 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPZXHKDZASGCLU-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | D-3-(2-Naphthyl)alanine | 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 |
| LogP | 1.7942 | RDKit |
| Molar Refractivity | 63.263200000000026 | RDKit |
