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Molecule
4-Cyano-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine
CAS: 131724-45-3 · C15H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131724-45-3
- Molecular Formula
- C15H18N2O4
- Molecular Mass
- 290.32 g/mol
Identifiers
CAS Registry Number
131724-45-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChI Key
RMBLTLXJGNILPG-LBPRGKRZSA-N
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
Names and Synonyms
- 4-Cyano-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine Systematic Name
- (2S)-2-(tert-Butoxycarbonylamino)-3-(4-cyanophenyl)propanoic acid Synonym
- L-Phenylalanine, 4-cyano-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid Synonym
- (2S)-3-(4-Cyanophenyl)-2-(tert-butoxycarbonylamino)propanoic acid Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.32 g/mol | CAS Common Chemistry |
| 290.319 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC(NC(=O)OC(C)(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RMBLTLXJGNILPG-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.91000000000001 Ų | RDKit |
| 102.91 Ų | RDKit | |
| LogP | 2.28308 | RDKit |
| 2.2831 | RDKit | |
| Molar Refractivity | 77.18660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 290.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 290.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18N2O4.
