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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methyl-L-Phenylalanine
CAS: 114873-05-1 · C15H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114873-05-1
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
114873-05-1
SMILES
Cc1ccccc1C[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
PCGOCPOJLMLJAR-LBPRGKRZSA-N
InChI
InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-2-Methyl-L-Phenylalanine Synonym
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-phenylalanine Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(2-methylphenyl)propionic acid Synonym
- (S)-2-(tert-Butoxycarbonylamino)-3-o-tolylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.33599999999996 g/mol | RDKit | |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCGOCPOJLMLJAR-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.7198200000000003 | RDKit |
| 2.7198 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 77.20860000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 279.34 g/mol. Edit any field — others recompute live.
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