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Molecule
1-[(1,1-Dimethylethoxy)Carbonyl]-L-Tryptophan
CAS: 146645-63-8 · C16H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146645-63-8
- Molecular Formula
- C16H20N2O4
- Molecular Mass
- 304.35 g/mol
Identifiers
CAS Registry Number
146645-63-8
SMILES
CC(C)(C)OC(=O)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChI Key
DYWUPCCKOVTCFZ-LBPRGKRZSA-N
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-9-10(8-12(17)14(19)20)11-6-4-5-7-13(11)18/h4-7,9,12H,8,17H2,1-3H3,(H,19,20)/t12-/m0/s1
Names and Synonyms
- 1-[(1,1-Dimethylethoxy)Carbonyl]-L-Tryptophan Synonym
- L-Tryptophan, 1-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 1-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan Synonym
- 1-Boc-L-tryptophan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.35 g/mol | CAS Common Chemistry |
| 304.346 g/mol | RDKit | |
| 305.354 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CN(C(=O)OC(C)(C)C)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-9-10(8-12(17)14(19)20)11-6-4-5-7-13(11)18/h4-7,9,12H,8,17H2,1-3H3,(H,19,20)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYWUPCCKOVTCFZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | 1-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.55 Ų | RDKit |
| 101.62 Ų | chempirical lib | |
| LogP | 2.3789 | RDKit |
| 2.27 | chempirical lib | |
| Molar Refractivity | 82.88520000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 304.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 304.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20N2O4.
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(βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid
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Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
CAS 270065-89-9
