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(Βr)-Β-Amino-1-Naphthalenebutanoic Acid
CAS: 269398-88-1 | C14H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269398-88-1
Molecular Formula:
C14H15NO2
Molecular Mass:
229.28 g/mol
Names and Synonyms:
(Βr)-Β-Amino-1-Naphthalenebutanoic Acid
1-Naphthalenebutanoic acid, β-amino-, (βR)-
(βR)-β-Amino-1-naphthalenebutanoic acid
(R)-3-Amino-4-(1-naphthyl)butyric acid
(R)-3-Amino-4-(1-naphthyl)butanoic acid
Identifiers:
SMILES:
N[C@@H](CC(=O)O)Cc1cccc2ccccc12
InChI:
InChI=1S/C14H15NO2/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.279 g/mol | RDKit | |
| 229.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO2/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEJIDCKYNSOIIN-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (βR)-β-Amino-1-naphthalenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 2.1842999999999995 | RDKit |
| Molar Refractivity | 67.88020000000003 | RDKit |
