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Molecule
N-(Tert-Butoxycarbonyl)-4-Nitro-L-Phenylalanine
CAS: 33305-77-0 · C14H18N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33305-77-0
- Molecular Formula
- C14H18N2O6
- Molecular Mass
- 310.31 g/mol
Identifiers
CAS Registry Number
33305-77-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChI Key
XBQADBXCNQPHHY-NSHDSACASA-N
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
Names and Synonyms
- N-(Tert-Butoxycarbonyl)-4-Nitro-L-Phenylalanine Common Name
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro- Synonym
- Alanine, N-carboxy-3-(p-nitrophenyl)-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine Synonym
- N-tert-Butoxycarbonyl-p-nitro-L-phenylalanine Synonym
- N-(tert-Butyloxycarbonyl)-p-nitro-L-phenylalanine Synonym
- N-Boc-p-nitro-L-phenylalanine Synonym
- N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid Synonym
- (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid Synonym
- 2-(S)-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid Synonym
- (S)-2-(tert-Butoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.31 g/mol | CAS Common Chemistry |
| 310.30600000000004 g/mol | RDKit | |
| 310.306 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XBQADBXCNQPHHY-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.26 Ų | RDKit |
| 117.42 Ų | chempirical lib | |
| LogP | 2.3196000000000003 | RDKit |
| 2.3196 | RDKit | |
| Molar Refractivity | 79.12600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 310.11648629599995 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
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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 = 310.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O6.
