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Molecule
Leucyltyrosine
CAS: 968-21-8 · C15H22N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 968-21-8
- Molecular Formula
- C15H22N2O4
- Molecular Mass
- 294.35 g/mol
Identifiers
CAS Registry Number
968-21-8
SMILES
CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI Key
LHSGPCFBGJHPCY-STQMWFEESA-N
InChI
InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
Names and Synonyms
- Leucyltyrosine Common Name
- L-Tyrosine, L-leucyl- Synonym
- Tyrosine, N-L-leucyl-, L- Synonym
- L-Tyrosine, N-L-leucyl- Synonym
- L-Leucyl-L-tyrosine Synonym
- Leucyltyrosine Synonym
- N-L-Leucyl-L-tyrosine Synonym
- 81: PN: US20070066537 PAGE: 17 claimed protein Synonym
- 26: PN: US20090239809 SEQID: 26 claimed protein Synonym
- 75: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 3501: PN: WO2014063098 TABLE: 36 claimed protein Synonym
- 76: PN: WO2012112690 SEQID: 76 claimed protein Synonym
- 3462: PN: US20130123467 SEQID: 5050 claimed protein Synonym
- 3: PN: KR20130113996 SEQID: 3 claimed protein Synonym
- 1: PN: JP2014003971 PAGE: 23 claimed protein Synonym
- 3: PN: WO2014097648 SEQID: 6 claimed protein Synonym
- 4: PN: WO2014145242 PAGE: 31 claimed sequence Synonym
- 10: PN: CN104593319 PAGE: 2 claimed sequence Synonym
- 3: PN: WO2015170480 SEQID: 6 claimed protein Synonym
- 12: PN: WO2017159699 SEQID: 36 claimed protein Synonym
- 16: PN: WO2019059411 SEQID: 36 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.35100000000006 g/mol | RDKit | |
| 294.351 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)CC(C)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHSGPCFBGJHPCY-STQMWFEESA-N | CAS Common Chemistry |
| Melting Point | 268.7-269.7 °C | CAS Common Chemistry |
| Name | Leucyltyrosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | 1.7177999999999998 | RDKit |
| 1.7178 | RDKit | |
| Molar Refractivity | 80.72880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 294.157957184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 294.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22N2O4.
