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Molecule
3-Chloro-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine
CAS: 114873-03-9 · C14H18ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114873-03-9
- Molecular Formula
- C14H18ClNO4
- Molecular Mass
- 299.75 g/mol
Identifiers
CAS Registry Number
114873-03-9
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cccc(Cl)c1)C(=O)O
InChI Key
RCZHBTHQISEPPP-NSHDSACASA-N
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
Names and Synonyms
- 3-Chloro-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine Synonym
- L-Phenylalanine, 3-chloro-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propionic acid Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propionic acid Synonym
- (S)-2-(tert-Butoxycarbonylamino)-3-(3-chlorophenyl)propanoic acid Synonym
- (S)-N-BOC-3-ChlorophenyLalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.75 g/mol | CAS Common Chemistry |
| 299.754 g/mol | RDKit | |
| 299.751 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RCZHBTHQISEPPP-NSHDSACASA-N | CAS Common Chemistry |
| Name | 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-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 | 3.064800000000001 | RDKit |
| 3.0648 | RDKit | |
| 2.84 | chempirical lib | |
| Molar Refractivity | 77.48160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 299.09243573599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 299.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18ClNO4.
