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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-4-Nitro-L-Phenylalanine Ethyl Ester
CAS: 67630-00-6 · C16H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67630-00-6
- Molecular Formula
- C16H22N2O6
- Molecular Mass
- 338.36 g/mol
Identifiers
CAS Registry Number
67630-00-6
SMILES
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N=C(O)OC(C)(C)C
InChI Key
KVEDDVRFINSSND-ZDUSSCGKSA-N
InChI
InChI=1S/C16H22N2O6/c1-5-23-14(19)13(17-15(20)24-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22/h6-9,13H,5,10H2,1-4H3,(H,17,20)/t13-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-4-Nitro-L-Phenylalanine Ethyl Ester Synonym
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-, ethyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester Synonym
- (S)-Ethyl 2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate Synonym
- (S)-Ethyl 2-((tert-butoxycarbonyl)amino)-3-(4-nitrophenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.36 g/mol | CAS Common Chemistry |
| 338.3600000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OCC)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O6/c1-5-23-14(19)13(17-15(20)24-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22/h6-9,13H,5,10H2,1-4H3,(H,17,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVEDDVRFINSSND-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.26 Ų | RDKit |
| 106.42 Ų | chempirical lib | |
| LogP | 2.7981000000000007 | RDKit |
| 2.7981 | RDKit | |
| Molar Refractivity | 88.12320000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 338.147786424 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 = 338.36 g/mol. Edit any field — others recompute live.
