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L-Phenylalanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 15100-75-1 | C13H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15100-75-1
Molecular Formula:
C13H20ClNO2
Molecular Mass:
257.76 g/mol
Names and Synonyms:
L-Phenylalanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
Alanine, phenyl-, tert-butyl ester, hydrochloride, L-
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride
(S)-Phenylalanine tert-butyl ester hydrochloride
Phenylalanine tert-butyl ester hydrochloride
tert-Butyl L-phenylalaninate hydrochloride
L-Phenylalanine tert-butyl ester hydrochloride
NSC 96688
tert-Butyl (S)-2-amino-3-phenylpropanoate hydrochloride
tert-Butyl phenylalaninate hydrochloride
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChI:
InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1
Key Properties
Melting Point
208-211 °C @ Solvent: Methanol, Diethyl ether
CAS Common Chemistry
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 | 257.76 g/mol | CAS Common Chemistry |
| 257.76099999999997 g/mol | RDKit | |
| 257.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDMCEXDXULPJPG-MERQFXBCSA-N | CAS Common Chemistry |
| Melting Point | 208-211 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.319900000000001 | RDKit |
| Molar Refractivity | 71.21440000000004 | RDKit |
