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Molecule
L-Alanine, N-[(1,1-Dimethylethoxy)Carbonyl]-3-[[(Phenylmethoxy)Carbonyl]Amino]-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 65710-58-9 · C28H45N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65710-58-9
- Molecular Formula
- C28H45N3O6
- Molecular Mass
- 519.68 g/mol
Identifiers
CAS Registry Number
65710-58-9
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(O)=N[C@@H](CN=C(O)OCc1ccccc1)C(=O)O
InChI Key
RPWGTQRQPVPFKR-YDALLXLXSA-N
InChI
InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t12-;/m0./s1
Names and Synonyms
- L-Alanine, N-[(1,1-Dimethylethoxy)Carbonyl]-3-[[(Phenylmethoxy)Carbonyl]Amino]-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Synonym
- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.68 g/mol | CAS Common Chemistry |
| 519.6830000000002 g/mol | RDKit | |
| 519.683 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCC(NC(=O)OC(C)(C)C)C(=O)O.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPWGTQRQPVPFKR-YDALLXLXSA-N | CAS Common Chemistry |
| Name | L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.97 Ų | RDKit |
| LogP | 5.540900000000005 | RDKit |
| 5.5409 | RDKit | |
| 5.89 | chempirical lib | |
| Molar Refractivity | 145.36909999999992 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6786 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 519.3308361599999 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 = 519.68 g/mol. Edit any field — others recompute live.
