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Molecule
N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamine 4-Nitrophenyl Ester
CAS: 15387-45-8 · C16H21N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15387-45-8
- Molecular Formula
- C16H21N3O7
- Molecular Mass
- 367.36 g/mol
Identifiers
CAS Registry Number
15387-45-8
SMILES
CC(C)(C)OC(O)=N[C@@H](CCC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
HJMMCTZLXOVMFB-LBPRGKRZSA-N
InChI
InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1
Names and Synonyms
- N2-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamine 4-Nitrophenyl Ester Systematic Name
- L-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Glutamine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L- Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester Synonym
- N2-(tert-Butyloxycarbonyl)-L-glutamine p-nitrophenyl ester Synonym
- N2-tert-Butoxycarbonyl-L-glutamine p-nitrophenyl ester Synonym
- N-(tert-Butoxycarbonyl)-L-glutamine p-nitrophenyl ester Synonym
- N-tert-Butoxycarbonylglutamine 4-nitrophenyl ester Synonym
- L-Boc-glutamine p-nitrophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.36 g/mol | CAS Common Chemistry |
| 367.35800000000006 g/mol | RDKit | |
| 367.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJMMCTZLXOVMFB-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.34 Ų | RDKit |
| LogP | 2.9133700000000005 | RDKit |
| 2.9134 | RDKit | |
| Molar Refractivity | 93.01070000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 367.137950012 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 = 367.36 g/mol. Edit any field — others recompute live.
