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Molecule
N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Asparagine 4-Nitrophenyl Ester
CAS: 4587-33-1 · C15H19N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4587-33-1
- Molecular Formula
- C15H19N3O7
- Molecular Mass
- 353.33 g/mol
Identifiers
CAS Registry Number
4587-33-1
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
IAPXDJMULQXGDD-NSHDSACASA-N
InChI
InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1
Names and Synonyms
- N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Asparagine 4-Nitrophenyl Ester Systematic Name
- L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Asparagine, N2-carboxy-, N-tert-butyl p-nitrophenyl ester Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester Synonym
- p-Nitrophenyl Nα-tert-butoxycarbonyl-L-asparagine Synonym
- N2-tert-Butyloxycarbonyl-L-asparagine p-nitrophenyl ester Synonym
- N-(tert-Butoxycarbonyl)-L-asparagine p-nitrophenyl ester Synonym
- N2-tert-Butoxycarbonyl-L-asparagine p-nitrophenyl ester Synonym
- N-BOC-L-asparagine p-nitrophenyl ester Synonym
- N-tert-Butoxycarbonylasparagine 4-nitrophenyl ester Synonym
- (4-Nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate Synonym
- Asparagine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.33 g/mol | CAS Common Chemistry |
| 353.3310000000001 g/mol | RDKit | |
| 353.331 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAPXDJMULQXGDD-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.34 Ų | RDKit |
| LogP | 2.52327 | RDKit |
| 2.5233 | RDKit | |
| Molar Refractivity | 88.39370000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 353.122299948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 353.33 g/mol. Edit any field — others recompute live.
