Back to Search
4-Cyano-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine
CAS: 131724-45-3 | C15H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131724-45-3
Molecular Formula:
C15H18N2O4
Molecular Mass:
290.32 g/mol
Names and Synonyms:
4-Cyano-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine
(2S)-2-(tert-Butoxycarbonylamino)-3-(4-cyanophenyl)propanoic acid
L-Phenylalanine, 4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-
4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine
(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid
(2S)-3-(4-Cyanophenyl)-2-(tert-butoxycarbonylamino)propanoic acid
(S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid
(S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.32 g/mol | CAS Common Chemistry |
| 290.319 g/mol | RDKit | |
| 290.126657056 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 |
| LogP | 2.28308 | RDKit |
| Molar Refractivity | 77.18660000000004 | RDKit |
