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Molecule
5-Cyclohexyl Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
CAS: 73821-97-3 · C16H27NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73821-97-3
- Molecular Formula
- C16H27NO6
- Molecular Mass
- 329.39 g/mol
Identifiers
CAS Registry Number
73821-97-3
SMILES
CC(C)(C)OC(O)=N[C@@H](CCC(=O)OC1CCCCC1)C(=O)O
InChI Key
FDNMLANBNJDIRG-LBPRGKRZSA-N
InChI
InChI=1S/C16H27NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
Names and Synonyms
- 5-Cyclohexyl Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate Synonym
- L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-cyclohexyl ester Synonym
- 5-Cyclohexyl hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate Synonym
- N-tert-Butoxycarbonyl-L-glutamic acid γ-cyclohexyl ester Synonym
- N-tert-Butyloxycarbonyl-L-glutamic acid γ-cyclohexyl ester Synonym
- Boc-L-Glu(OcHx)-OH Synonym
- (2S)-5-Cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.39 g/mol | CAS Common Chemistry |
| 329.3930000000001 g/mol | RDKit | |
| 329.393 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)OC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H27NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDNMLANBNJDIRG-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | 5-Cyclohexyl hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.8248000000000006 | RDKit |
| 2.8248 | RDKit | |
| Molar Refractivity | 84.52460000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 329.18383758399995 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 = 329.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H27NO6.
