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L-Histidine, N,1-Bis[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 31687-58-8 | C28H48N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31687-58-8
- Molecular Formula
- C28H48N4O6
- Molecular Mass
- 536.71 g/mol
Identifiers
CAS Registry Number
31687-58-8
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)n1cnc(C[C@H](N=C(O)OC(C)(C)C)C(=O)O)c1
InChI Key
WBGMQHNUPJENDC-MERQFXBCSA-N
InChI
InChI=1S/C16H25N3O6.C12H23N/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21);11-13H,1-10H2/t11-;/m0./s1
Names and Synonyms
- L-Histidine, N,1-Bis[(1,1-Dimethylethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Histidine, N,1-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Histidine, N,1-dicarboxy-, di-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Boc-His(Boc)-OH dicyclohexylamine (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.71 g/mol | CAS Common Chemistry |
| 536.7140000000003 g/mol | RDKit | |
| 536.714 g/mol | RDKit | |
| 537.722 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)C(=O)OC(C)(C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H25N3O6.C12H23N/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21);11-13H,1-10H2/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBGMQHNUPJENDC-MERQFXBCSA-N | CAS Common Chemistry |
| Name | L-Histidine, N,1-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.26999999999998 Ų | RDKit |
| 135.27 Ų | RDKit | |
| 141.81 Ų | chempirical lib | |
| LogP | 5.632500000000006 | RDKit |
| 5.6325 | RDKit | |
| 6.13 | chempirical lib | |
| Molar Refractivity | 146.7702999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 536.3573852559999 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.
