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Molecule
5-(1,1-Dimethylethyl) Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
CAS: 13726-84-6 · C14H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13726-84-6
- Molecular Formula
- C14H25NO6
- Molecular Mass
- 303.36 g/mol
Identifiers
CAS Registry Number
13726-84-6
SMILES
CC(C)(C)OC(=O)CC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
YGSRAYJBEREVRB-VIFPVBQESA-N
InChI
InChI=1S/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1
Names and Synonyms
- 5-(1,1-Dimethylethyl) Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate Synonym
- L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester Synonym
- Glutamic acid, N-carboxy-, N,5-di-tert-butyl ester, L- Synonym
- 5-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate Synonym
- (2S)-5-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid Synonym
- N-tert-Butoxycarbonylglutamic acid γ-tert-butyl ester Synonym
- N-Boc-glutaminic acid δ-(tert-butyl) ester Synonym
- N-Boc-L-glutamic acid γ-(tert-butyl) ester Synonym
- NSC 164048 Synonym
- (2S)-5-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid Synonym
- (S)-5-tert-Butoxy-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid Synonym
- Boc-L-Glu(OtBu)-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.355 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGSRAYJBEREVRB-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 5-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.2906 | RDKit |
| Molar Refractivity | 77.40460000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 303.16818752 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 |
|---|
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 = 303.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H25NO6.
