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Molecule
1,5-Dimethyl N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
CAS: 59279-60-6 · C12H21NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59279-60-6
- Molecular Formula
- C12H21NO6
- Molecular Mass
- 275.30 g/mol
Identifiers
CAS Registry Number
59279-60-6
SMILES
COC(=O)CC[C@H](N=C(O)OC(C)(C)C)C(=O)OC
InChI Key
QNSPKWUAZQIIGZ-QMMMGPOBSA-N
InChI
InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1
Names and Synonyms
- 1,5-Dimethyl N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate Synonym
- L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1,5-dimethyl ester Synonym
- L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, dimethyl ester Synonym
- 1,5-Dimethyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate Synonym
- Dimethyl N-tert-butoxycarbonyl-L-glutamate Synonym
- Boc-Glu(OMe)-OMe Synonym
- Methyl (2S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoate Synonym
- N-tert-Butoxycarbonyl-L-glutamic acid dimethyl ester Synonym
- Dimethyl (2S)-2-(tert-butoxycarbonylamino)pentanedioate Synonym
- Dimethyl (S)-(N-tert-butoxycarbonyl)glutamate Synonym
- (S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate Synonym
- Dimethyl (2S)-2-(tert-butoxycarbonylamino)pentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.30 g/mol | CAS Common Chemistry |
| 275.30100000000004 g/mol | RDKit | |
| 275.301 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNSPKWUAZQIIGZ-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,5-Dimethyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.42 Ų | RDKit |
| LogP | 1.2102999999999997 | RDKit |
| 1.2103 | RDKit | |
| Molar Refractivity | 67.95580000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 275.136887392 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 |
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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 = 275.30 g/mol. Edit any field — others recompute live.
