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Molecule
L-Tyrosine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 16879-90-6 · C33H48N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16879-90-6
- Molecular Formula
- C33H48N2O5
- Molecular Mass
- 552.76 g/mol
Identifiers
CAS Registry Number
16879-90-6
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCc2ccccc2)C(=O)O)cc1
InChI Key
FDNJRKLIHBJXIR-FERBBOLQSA-N
InChI
InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m0./s1
Names and Synonyms
- L-Tyrosine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.76 g/mol | CAS Common Chemistry |
| 552.7560000000003 g/mol | RDKit | |
| 552.756 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC2=CC=C(OC(C)(C)C)C=C2.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDNJRKLIHBJXIR-FERBBOLQSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| 100.38 Ų | RDKit | |
| LogP | 7.231800000000008 | RDKit |
| 7.2318 | RDKit | |
| 7.47 | chempirical lib | |
| Molar Refractivity | 160.1272999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5758 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 552.356322636 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
180
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40
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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 = 552.76 g/mol. Edit any field — others recompute live.
