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Molecule
4-Amino-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine
CAS: 164332-89-2 · C14H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164332-89-2
- Molecular Formula
- C14H20N2O4
- Molecular Mass
- 280.32 g/mol
Identifiers
CAS Registry Number
164332-89-2
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc(N)cc1)C(=O)O
InChI Key
NDMVQEZKACRLDP-LLVKDONJSA-N
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
Names and Synonyms
- 4-Amino-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine Systematic Name
- D-Phenylalanine, 4-amino-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine Synonym
- (2R)-3-(4-Aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
- (R)-3-(4-Aminophenyl)-2-((tert-butoxycarbonyl)amino)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.32 g/mol | CAS Common Chemistry |
| 280.324 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDMVQEZKACRLDP-LLVKDONJSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.14 Ų | RDKit |
| LogP | 1.9935999999999998 | RDKit |
| 1.9936 | RDKit | |
| 1.91 | chempirical lib | |
| Molar Refractivity | 76.88400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 280.14230712 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 = 280.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O4.
