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Molecule
L-Alanyl-L-Tyrosine
CAS: 3061-88-9 · C12H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3061-88-9
- Molecular Formula
- C12H16N2O4
- Molecular Mass
- 252.27 g/mol
Identifiers
CAS Registry Number
3061-88-9
SMILES
C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI Key
ALZVPLKYDKJKQU-XVKPBYJWSA-N
InChI
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
Names and Synonyms
- L-Alanyl-L-Tyrosine Synonym
- L-Tyrosine, L-alanyl- Synonym
- Tyrosine, N-L-alanyl-, L- Synonym
- L-Tyrosine, N-L-alanyl- Synonym
- Tyrosine, N-L-alanyl- Synonym
- Tyrosine, N-alanyl- Synonym
- L-Alanyl-L-tyrosine Synonym
- 10: PN: JP2006248976 SEQID: 10 claimed protein Synonym
- 73: PN: US20070066537 PAGE: 17 claimed protein Synonym
- 48: PN: WO2007067983 SEQID: 197 unclaimed protein Synonym
- 183: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 8: PN: WO2017060857 PAGE: 86 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ALZVPLKYDKJKQU-XVKPBYJWSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | L-Alanyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | 0.6916 | RDKit |
| Molar Refractivity | 66.94780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 252.111006992 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.
External Resources
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MW = 252.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O4.
