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Molecule
N-Benzoyl-L-Tyrosine Ethyl Ester
CAS: 3483-82-7 · C18H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3483-82-7
- Molecular Formula
- C18H19NO4
- Molecular Mass
- 313.35 g/mol
Identifiers
CAS Registry Number
3483-82-7
SMILES
CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1
InChI Key
SRLROPAFMUDDRC-INIZCTEOSA-N
InChI
InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
Names and Synonyms
- N-Benzoyl-L-Tyrosine Ethyl Ester Synonym
- L-Tyrosine, N-benzoyl-, ethyl ester Synonym
- Tyrosine, N-benzoyl-, ethyl ester, L- Synonym
- N-Benzoyl-L-tyrosine ethyl ester Synonym
- Ethyl N-benzoyl-L-tyrosinate Synonym
- Ethyl benzoyltyrosinate Synonym
- Benzoyltyrosine ethyl ester Synonym
- N-Benzoyltyrosine ethyl ester Synonym
- NSC 75895 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(NC(=O)C=1C=CC=CC1)CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRLROPAFMUDDRC-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-tyrosine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.871200000000001 | RDKit |
| 2.8712 | RDKit | |
| Molar Refractivity | 87.83960000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 313.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 313.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO4.
