Back to Search
Molecule
3,4-Dichloro-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine
CAS: 114873-13-1 · C14H17Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114873-13-1
- Molecular Formula
- C14H17Cl2NO4
- Molecular Mass
- 334.20 g/mol
Identifiers
CAS Registry Number
114873-13-1
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChI Key
UGZIQCCPEDCGGN-LLVKDONJSA-N
InChI
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
Names and Synonyms
- 3,4-Dichloro-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine Synonym
- D-Phenylalanine, 3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine Synonym
- N-Boc-D-3,4-dichlorophenylalanine Synonym
- N-(tert-Butoxycarbonyl)-D-3,4-dichlorophenylalanine Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]-3-(3,4-dichlorophenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.20 g/mol | CAS Common Chemistry |
| 334.19900000000007 g/mol | RDKit | |
| 334.199 g/mol | RDKit | |
| 334.193 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UGZIQCCPEDCGGN-LLVKDONJSA-N | CAS Common Chemistry |
| Name | 3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 3.7182000000000013 | RDKit |
| 3.7182 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 82.49160000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 333.053463384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 334.20 g/mol. Edit any field — others recompute live.
