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Molecule
L-Threonine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 16966-07-7 · C28H46N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16966-07-7
- Molecular Formula
- C28H46N2O5
- Molecular Mass
- 490.69 g/mol
Identifiers
CAS Registry Number
16966-07-7
SMILES
C1CCC(NC2CCCCC2)CC1.C[C@@H](OC(C)(C)C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
STGGZKHUOOUVBV-YLAFAASESA-N
InChI
InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./s1
Names and Synonyms
- L-Threonine, O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, 2-benzyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
- Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-benzyl ester, compd, with dicyclohexylamine (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.69 g/mol | CAS Common Chemistry |
| 490.6850000000002 g/mol | RDKit | |
| 490.685 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(OC(C)(C)C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STGGZKHUOOUVBV-YLAFAASESA-N | CAS Common Chemistry |
| Name | L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| 100.38 Ų | RDKit | |
| LogP | 6.015400000000006 | RDKit |
| 6.0154 | RDKit | |
| Molar Refractivity | 139.9003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 490.3406725719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 490.69 g/mol. Edit any field — others recompute live.
