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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-4-Methyl-D-Phenylalanine
CAS: 80102-27-8 · C15H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80102-27-8
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
80102-27-8
SMILES
Cc1ccc(C[C@@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
InChI Key
JYRWNPUFECDJCX-GFCCVEGCSA-N
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)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-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-4-Methyl-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]-3-(4-methylphenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYRWNPUFECDJCX-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
External Resources
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MW = 279.34 g/mol. Edit any field — others recompute live.
Related
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