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Molecule
N-(2-Chloroacetyl)-L-Tryptophan
CAS: 64709-57-5 · C13H13ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64709-57-5
- Molecular Formula
- C13H13ClN2O3
- Molecular Mass
- 280.71 g/mol
Identifiers
CAS Registry Number
64709-57-5
SMILES
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CCl
InChI Key
PGTJUXHMJYBSBW-NSHDSACASA-N
InChI
InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
Names and Synonyms
- N-(2-Chloroacetyl)-L-Tryptophan Synonym
- L-Tryptophan, N-(2-chloroacetyl)- Synonym
- L-Tryptophan, N-(chloroacetyl)- Synonym
- Tryptophan, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)-L-tryptophan Synonym
- N-Chloroacetyl-L-tryptophan Synonym
- NSC 523827 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.71 g/mol | CAS Common Chemistry |
| 280.711 g/mol | RDKit | |
| 281.716 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)CCl)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGTJUXHMJYBSBW-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.67999999999999 Ų | RDKit |
| 85.68 Ų | RDKit | |
| 81.89 Ų | chempirical lib | |
| LogP | 2.3589 | RDKit |
| Molar Refractivity | 74.21030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 280.061469956 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 |
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200 ppm
180
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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 = 280.71 g/mol. Edit any field — others recompute live.
