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(Αr)-Α-(Acetylamino)-2-Naphthalenepropanoic Acid
CAS: 37440-01-0 | C15H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37440-01-0
Molecular Formula:
C15H15NO3
Molecular Mass:
257.29 g/mol
Names and Synonyms:
(Αr)-Α-(Acetylamino)-2-Naphthalenepropanoic Acid
2-Naphthalenepropanoic acid, α-(acetylamino)-, (αR)-
2-Naphthalenepropanoic acid, α-(acetylamino)-, (R)-
(αR)-α-(Acetylamino)-2-naphthalenepropanoic acid
(R)-2-Acetylamino-3-(2-naphthyl)propanoic acid
(r)-2-Acetamido-3-(naphthalen-2-yl)propanoic acid
(2R)-2-Acetamido-3-naphthalen-2-ylpropanoic acid
(R)-2-Acetamido-3-(naphthalen-2-yl)propanoicacid
Identifiers:
SMILES:
CC(O)=N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChI:
InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/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 | 257.29 g/mol | CAS Common Chemistry |
| 257.289 g/mol | RDKit | |
| 257.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGTIILKZSFKZMS-CQSZACIVSA-N | CAS Common Chemistry |
| Name | (αR)-α-(Acetylamino)-2-naphthalenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.8119000000000005 | RDKit |
| Molar Refractivity | 74.81360000000004 | RDKit |
