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Molecule
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
Identifiers
CAS Registry Number
15100-75-1
SMILES
CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChI Key
FDMCEXDXULPJPG-MERQFXBCSA-N
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
Names and Synonyms
- L-Phenylalanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- Alanine, phenyl-, tert-butyl ester, hydrochloride, L- Synonym
- L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride Synonym
- (S)-Phenylalanine tert-butyl ester hydrochloride Synonym
- Phenylalanine tert-butyl ester hydrochloride Synonym
- tert-Butyl L-phenylalaninate hydrochloride Synonym
- L-Phenylalanine tert-butyl ester hydrochloride Synonym
- NSC 96688 Synonym
- tert-Butyl (S)-2-amino-3-phenylpropanoate hydrochloride Synonym
- tert-Butyl phenylalaninate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.76 g/mol | CAS Common Chemistry |
| 257.76099999999997 g/mol | RDKit | |
| 257.761 g/mol | RDKit | |
| 257.758 g/mol | chempirical lib | |
| 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 |
| 2.3199 | RDKit | |
| Molar Refractivity | 71.21440000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 257.11825656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 257.76 g/mol. Edit any field — others recompute live.
